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

C31H34N4O2S — CID 90667053

IUPACcis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2nc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)sc2c1)C1CCCC1
InChIInChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)33-26-14-15-27-28(18-26)38-31(34-27)35-30(37)24-10-5-11-25(17-24)32-19-20-12-13-21-6-1-4-9-23(21)16-20/h1,4,6,9,12-16,18,22,24-25,32H,2-3,5,7-8,10-11,17,19H2,(H,33,36)(H,34,35,37)/t24-,25+/m1/s1
InChIKeyVBQDRKUGROBZJS-RPBOFIJWSA-N
MW526.71 g/mol
LogP6.87
Rot. Bonds7

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

cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide (PubChem CID 90667053) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
PubChem CID90667053
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC Namecis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2nc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)sc2c1)C1CCCC1
InChIInChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)33-26-14-15-27-28(18-26)38-31(34-27)35-30(37)24-10-5-11-25(17-24)32-19-20-12-13-21-6-1-4-9-23(21)16-20/h1,4,6,9,12-16,18,22,24-25,32H,2-3,5,7-8,10-11,17,19H2,(H,33,36)(H,34,35,37)/t24-,25+/m1/s1
InChIKeyVBQDRKUGROBZJS-RPBOFIJWSA-N
XLogP6.87
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(5,6,7,8-tetrahydroquinolin-6-ylmethylamino)cyclohexane-1-carboxamide
CID 90667049
N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 5274775
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
N-[2-(naphthalene-2-carbonylamino)-1,3-benzothiazol-6-yl]naphthalene-2-carboxamide
CID 4025738
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-[5-[(2-phenoxyacetyl)amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328736
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
3-amino-N-naphthalen-2-ylcyclohexane-1-carboxamide
CID 63043411
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55628957

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide (CID 90667053) is cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide is O=C(Nc1ccc2nc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)sc2c1)C1CCCC1.
What is the InChIKey of cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide?
The InChIKey is VBQDRKUGROBZJS-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)33-26-14-15-27-28(18-26)38-31(34-27)35-30(37)24-10-5-11-25(17-24)32-19-20-12-13-21-6-1-4-9-23(21)16-20/h1,4,6,9,12-16,18,22,24-25,32H,2-3,5,7-8,10-11,17,19H2,(H,33,36)(H,34,35,37)/t24-,25+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide?
cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide has a molecular weight of 526.71 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[6-(cyclopentanecarbonylamino)-1,3-benzothiazol-2-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 90667053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).