N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide

C30H32N6O2S2 — CID 56597741

IUPACN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCc1nc(-c2ccncc2)sc1C(=O)N1CCC[C@@H]1c1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N(C)C)CC3)c1
InChIInChI=1S/C30H32N6O2S2/c1-18-26(40-28(32-18)19-11-13-31-14-12-19)29(38)36-15-5-8-24(36)20-6-4-7-21(16-20)27(37)34-30-33-23-10-9-22(35(2)3)17-25(23)39-30/h4,6-7,11-14,16,22,24H,5,8-10,15,17H2,1-3H3,(H,33,34,37)/t22-,24+/m0/s1
InChIKeyLTNIAWNRRZEOCA-LADGPHEKSA-N
MW572.76 g/mol
LogP5.62
Rot. Bonds6

About N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide

N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide (PubChem CID 56597741) has the molecular formula C30H32N6O2S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide
PubChem CID56597741
Molecular FormulaC30H32N6O2S2
Molecular Weight572.76 g/mol
Exact Mass572.20
IUPAC NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide
SMILESCc1nc(-c2ccncc2)sc1C(=O)N1CCC[C@@H]1c1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N(C)C)CC3)c1
InChIInChI=1S/C30H32N6O2S2/c1-18-26(40-28(32-18)19-11-13-31-14-12-19)29(38)36-15-5-8-24(36)20-6-4-7-21(16-20)27(37)34-30-33-23-10-9-22(35(2)3)17-25(23)39-30/h4,6-7,11-14,16,22,24H,5,8-10,15,17H2,1-3H3,(H,33,34,37)/t22-,24+/m0/s1
InChIKeyLTNIAWNRRZEOCA-LADGPHEKSA-N
XLogP5.62
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide?
The IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide (CID 56597741) is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide is Cc1nc(-c2ccncc2)sc1C(=O)N1CCC[C@@H]1c1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N(C)C)CC3)c1.
What is the InChIKey of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide?
The InChIKey is LTNIAWNRRZEOCA-LADGPHEKSA-N. The full InChI is InChI=1S/C30H32N6O2S2/c1-18-26(40-28(32-18)19-11-13-31-14-12-19)29(38)36-15-5-8-24(36)20-6-4-7-21(16-20)27(37)34-30-33-23-10-9-22(35(2)3)17-25(23)39-30/h4,6-7,11-14,16,22,24H,5,8-10,15,17H2,1-3H3,(H,33,34,37)/t22-,24+/m0/s1.
What are the key properties of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide?
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide has a molecular weight of 572.76 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 56597741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).