5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide

C33H32N4O2S — CID 170010704

IUPAC5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide
SMILESC=Cc1cccc([C@H](C)NC(=O)c2c[nH]c3ccc(-c4ccc5nc(NC(=O)C6CCCCC6)sc5c4)cc23)c1
InChIInChI=1S/C33H32N4O2S/c1-3-21-8-7-11-23(16-21)20(2)35-32(39)27-19-34-28-14-12-24(17-26(27)28)25-13-15-29-30(18-25)40-33(36-29)37-31(38)22-9-5-4-6-10-22/h3,7-8,11-20,22,34H,1,4-6,9-10H2,2H3,(H,35,39)(H,36,37,38)/t20-/m0/s1
InChIKeyWSQFWTZOJSTQMC-FQEVSTJZSA-N
MW548.71 g/mol
LogP8.10
Rot. Bonds7

About 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide

5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide (PubChem CID 170010704) has the molecular formula C33H32N4O2S and a molecular weight of 548.71 g/mol. Its IUPAC name is 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide
PubChem CID170010704
Molecular FormulaC33H32N4O2S
Molecular Weight548.71 g/mol
Exact Mass548.22
IUPAC Name5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide
SMILESC=Cc1cccc([C@H](C)NC(=O)c2c[nH]c3ccc(-c4ccc5nc(NC(=O)C6CCCCC6)sc5c4)cc23)c1
InChIInChI=1S/C33H32N4O2S/c1-3-21-8-7-11-23(16-21)20(2)35-32(39)27-19-34-28-14-12-24(17-26(27)28)25-13-15-29-30(18-25)40-33(36-29)37-31(38)22-9-5-4-6-10-22/h3,7-8,11-20,22,34H,1,4-6,9-10H2,2H3,(H,35,39)(H,36,37,38)/t20-/m0/s1
InChIKeyWSQFWTZOJSTQMC-FQEVSTJZSA-N
XLogP8.10
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide?
The IUPAC name of 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide (CID 170010704) is 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide?
The canonical SMILES for 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide is C=Cc1cccc([C@H](C)NC(=O)c2c[nH]c3ccc(-c4ccc5nc(NC(=O)C6CCCCC6)sc5c4)cc23)c1.
What is the InChIKey of 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide?
The InChIKey is WSQFWTZOJSTQMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H32N4O2S/c1-3-21-8-7-11-23(16-21)20(2)35-32(39)27-19-34-28-14-12-24(17-26(27)28)25-13-15-29-30(18-25)40-33(36-29)37-31(38)22-9-5-4-6-10-22/h3,7-8,11-20,22,34H,1,4-6,9-10H2,2H3,(H,35,39)(H,36,37,38)/t20-/m0/s1.
What are the key properties of 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide?
5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 8.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-ethenylphenyl)ethyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 170010704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).