cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide

C30H37N5O2S — CID 90667049

IUPACcis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCC4CCc5ncccc5C4)C3)cc2s1)C1CCCC1
InChIInChI=1S/C30H37N5O2S/c36-28(20-5-1-2-6-20)35-30-34-26-13-11-24(17-27(26)38-30)33-29(37)22-7-3-9-23(16-22)32-18-19-10-12-25-21(15-19)8-4-14-31-25/h4,8,11,13-14,17,19-20,22-23,32H,1-3,5-7,9-10,12,15-16,18H2,(H,33,37)(H,34,35,36)/t19?,22-,23+/m1/s1
InChIKeyUGHYNFYBSSXCOO-XDQLBQEWSA-N
MW531.73 g/mol
LogP5.71
Rot. Bonds7

About cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide

cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide (PubChem CID 90667049) has the molecular formula C30H37N5O2S and a molecular weight of 531.73 g/mol. Its IUPAC name is cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide
PubChem CID90667049
Molecular FormulaC30H37N5O2S
Molecular Weight531.73 g/mol
Exact Mass531.27
IUPAC Namecis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCC4CCc5ncccc5C4)C3)cc2s1)C1CCCC1
InChIInChI=1S/C30H37N5O2S/c36-28(20-5-1-2-6-20)35-30-34-26-13-11-24(17-27(26)38-30)33-29(37)22-7-3-9-23(16-22)32-18-19-10-12-25-21(15-19)8-4-14-31-25/h4,8,11,13-14,17,19-20,22-23,32H,1-3,5-7,9-10,12,15-16,18H2,(H,33,37)(H,34,35,36)/t19?,22-,23+/m1/s1
InChIKeyUGHYNFYBSSXCOO-XDQLBQEWSA-N
XLogP5.71
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 90667053
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63042489
N-([1,3]thiazolo[5,4-b]pyridin-2-yl)cyclopentanecarboxamide
CID 56592947
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63041965
N-[5-[(2-phenoxyacetyl)amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328736
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide
CID 3135661
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide (CID 90667049) is cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide is O=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCC4CCc5ncccc5C4)C3)cc2s1)C1CCCC1.
What is the InChIKey of cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide?
The InChIKey is UGHYNFYBSSXCOO-XDQLBQEWSA-N. The full InChI is InChI=1S/C30H37N5O2S/c36-28(20-5-1-2-6-20)35-30-34-26-13-11-24(17-27(26)38-30)33-29(37)22-7-3-9-23(16-22)32-18-19-10-12-25-21(15-19)8-4-14-31-25/h4,8,11,13-14,17,19-20,22-23,32H,1-3,5-7,9-10,12,15-16,18H2,(H,33,37)(H,34,35,36)/t19?,22-,23+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide?
cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide has a molecular weight of 531.73 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 90667049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).