N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide

C107H127F3N18O10S5 — CID 158754198

IUPACN-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
SMILES[H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CCCNC1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CCNC1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CC[C@@H](N)C1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C23H22F3N3O2S.C22H23N3O2S.2C21H28N4O2S.C20H26N4O2S/c1-14(27)8-2-5-12-18(20(30)22-29-17-11-6-7-13-19(17)32-22)28-21(31)15-9-3-4-10-16(15)23(24,25)26;1-15(23)9-5-6-13-18(24-21(27)16-10-3-2-4-11-16)20(26)22-25-17-12-7-8-14-19(17)28-22;1-14(22)7-2-3-10-17(24-20(27)15-8-6-12-23-13-15)19(26)21-25-16-9-4-5-11-18(16)28-21;1-13(22)6-2-3-8-17(24-20(27)14-10-11-15(23)12-14)19(26)21-25-16-7-4-5-9-18(16)28-21;1-13(21)6-2-3-8-16(23-19(26)14-10-11-22-12-14)18(25)20-24-15-7-4-5-9-17(15)27-20/h3-4,6-7,9-11,13,18,27H,2,5,8,12H2,1H3,(H,28,31);2-4,7-8,10-12,14,18,23H,5-6,9,13H2,1H3,(H,24,27);4-5,9,11,15,17,22-23H,2-3,6-8,10,12-13H2,1H3,(H,24,27);4-5,7,9,14-15,17,22H,2-3,6,8,10-12,23H2,1H3,(H,24,27);4-5,7,9,14,16,21-22H,2-3,6,8,10-12H2,1H3,(H,23,26)/b27-14+;23-15+;22-14+;22-13+;21-13+/t2*18-;15-,17-;14-,15+,17-;14-,16-/m00000/s1
InChIKeyINVZEFOVAYCYNV-TZOHFDRGSA-N
MW2042.64 g/mol
LogP21.20
Rot. Bonds45

About N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide

N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide (PubChem CID 158754198) has the molecular formula C107H127F3N18O10S5 and a molecular weight of 2042.64 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
PubChem CID158754198
Molecular FormulaC107H127F3N18O10S5
Molecular Weight2042.64 g/mol
Exact Mass2040.85
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
SMILES[H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CCCNC1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CCNC1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CC[C@@H](N)C1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C23H22F3N3O2S.C22H23N3O2S.2C21H28N4O2S.C20H26N4O2S/c1-14(27)8-2-5-12-18(20(30)22-29-17-11-6-7-13-19(17)32-22)28-21(31)15-9-3-4-10-16(15)23(24,25)26;1-15(23)9-5-6-13-18(24-21(27)16-10-3-2-4-11-16)20(26)22-25-17-12-7-8-14-19(17)28-22;1-14(22)7-2-3-10-17(24-20(27)15-8-6-12-23-13-15)19(26)21-25-16-9-4-5-11-18(16)28-21;1-13(22)6-2-3-8-17(24-20(27)14-10-11-15(23)12-14)19(26)21-25-16-7-4-5-9-18(16)28-21;1-13(21)6-2-3-8-16(23-19(26)14-10-11-22-12-14)18(25)20-24-15-7-4-5-9-17(15)27-20/h3-4,6-7,9-11,13,18,27H,2,5,8,12H2,1H3,(H,28,31);2-4,7-8,10-12,14,18,23H,5-6,9,13H2,1H3,(H,24,27);4-5,9,11,15,17,22-23H,2-3,6-8,10,12-13H2,1H3,(H,24,27);4-5,7,9,14-15,17,22H,2-3,6,8,10-12,23H2,1H3,(H,24,27);4-5,7,9,14,16,21-22H,2-3,6,8,10-12H2,1H3,(H,23,26)/b27-14+;23-15+;22-14+;22-13+;21-13+/t2*18-;15-,17-;14-,15+,17-;14-,16-/m00000/s1
InChIKeyINVZEFOVAYCYNV-TZOHFDRGSA-N
XLogP21.20
TPSA464.63 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002042.64
LogP ≤ 521.20
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide (CID 158754198) is N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide is [H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CCCNC1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CCNC1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)[C@H]1CC[C@@H](N)C1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)c1ccccc1)C(=O)c1nc2ccccc2s1.[H]/N=C(\C)CCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is INVZEFOVAYCYNV-TZOHFDRGSA-N. The full InChI is InChI=1S/C23H22F3N3O2S.C22H23N3O2S.2C21H28N4O2S.C20H26N4O2S/c1-14(27)8-2-5-12-18(20(30)22-29-17-11-6-7-13-19(17)32-22)28-21(31)15-9-3-4-10-16(15)23(24,25)26;1-15(23)9-5-6-13-18(24-21(27)16-10-3-2-4-11-16)20(26)22-25-17-12-7-8-14-19(17)28-22;1-14(22)7-2-3-10-17(24-20(27)15-8-6-12-23-13-15)19(26)21-25-16-9-4-5-11-18(16)28-21;1-13(22)6-2-3-8-17(24-20(27)14-10-11-15(23)12-14)19(26)21-25-16-7-4-5-9-18(16)28-21;1-13(21)6-2-3-8-16(23-19(26)14-10-11-22-12-14)18(25)20-24-15-7-4-5-9-17(15)27-20/h3-4,6-7,9-11,13,18,27H,2,5,8,12H2,1H3,(H,28,31);2-4,7-8,10-12,14,18,23H,5-6,9,13H2,1H3,(H,24,27);4-5,9,11,15,17,22-23H,2-3,6-8,10,12-13H2,1H3,(H,24,27);4-5,7,9,14-15,17,22H,2-3,6,8,10-12,23H2,1H3,(H,24,27);4-5,7,9,14,16,21-22H,2-3,6,8,10-12H2,1H3,(H,23,26)/b27-14+;23-15+;22-14+;22-13+;21-13+/t2*18-;15-,17-;14-,15+,17-;14-,16-/m00000/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide?
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 2042.64 g/mol, XLogP of 21.20, 45 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 158754198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).