N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide

C33H47F2N5O3S — CID 135350633

IUPACN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide
SMILESC=C(CN1CCC(F)(F)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C33H47F2N5O3S/c1-5-29(41)37-26(18-30-38-25-12-11-24(21(2)3)17-28(25)44-30)32(43)39-27(23-9-7-6-8-10-23)19-36-31(42)22(4)20-40-15-13-33(34,35)14-16-40/h11-12,17,21,23,26-27H,4-10,13-16,18-20H2,1-3H3,(H,36,42)(H,37,41)(H,39,43)/t26-,27+/m0/s1
InChIKeyHMTDSQYANMYDLW-RRPNLBNLSA-N
MW631.83 g/mol
LogP5.33
Rot. Bonds13

About N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide

N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide (PubChem CID 135350633) has the molecular formula C33H47F2N5O3S and a molecular weight of 631.83 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide
PubChem CID135350633
Molecular FormulaC33H47F2N5O3S
Molecular Weight631.83 g/mol
Exact Mass631.34
IUPAC NameN-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide
SMILESC=C(CN1CCC(F)(F)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
InChIInChI=1S/C33H47F2N5O3S/c1-5-29(41)37-26(18-30-38-25-12-11-24(21(2)3)17-28(25)44-30)32(43)39-27(23-9-7-6-8-10-23)19-36-31(42)22(4)20-40-15-13-33(34,35)14-16-40/h11-12,17,21,23,26-27H,4-10,13-16,18-20H2,1-3H3,(H,36,42)(H,37,41)(H,39,43)/t26-,27+/m0/s1
InChIKeyHMTDSQYANMYDLW-RRPNLBNLSA-N
XLogP5.33
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.83
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23646587
Propionamidopropanamide
CID 131750123
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 9983685
(2S)-N-[(1S)-1-[4-(aminomethyl)cyclohexyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11192255
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
(2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
CID 135350803
2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
CID 155566456
CID 9985229
CID 9985229
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
CID 22272794
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
CID 24758298

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide (CID 135350633) is N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide is C=C(CN1CCC(F)(F)CC1)C(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1.
What is the InChIKey of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide?
The InChIKey is HMTDSQYANMYDLW-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H47F2N5O3S/c1-5-29(41)37-26(18-30-38-25-12-11-24(21(2)3)17-28(25)44-30)32(43)39-27(23-9-7-6-8-10-23)19-36-31(42)22(4)20-40-15-13-33(34,35)14-16-40/h11-12,17,21,23,26-27H,4-10,13-16,18-20H2,1-3H3,(H,36,42)(H,37,41)(H,39,43)/t26-,27+/m0/s1.
What are the key properties of N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide?
N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide has a molecular weight of 631.83 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135350633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).