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

C31H34N4O2S — CID 5276704

IUPACcis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1
InChIInChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)35-31-34-27-15-14-26(18-28(27)38-31)33-30(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,33,37)(H,34,35,36)/t24-,25+/m1/s1
InChIKeyDJBPAGGSUSAEKT-RPBOFIJWSA-N
MW526.71 g/mol
LogP6.87
Rot. Bonds7

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

cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide (PubChem CID 5276704) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
PubChem CID5276704
Molecular FormulaC31H34N4O2S
Molecular Weight526.71 g/mol
Exact Mass526.24
IUPAC Namecis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1
InChIInChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)35-31-34-27-15-14-26(18-28(27)38-31)33-30(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,33,37)(H,34,35,36)/t24-,25+/m1/s1
InChIKeyDJBPAGGSUSAEKT-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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide (CID 5276704) is cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide is O=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1.
What is the InChIKey of cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide?
The InChIKey is DJBPAGGSUSAEKT-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)35-31-34-27-15-14-26(18-28(27)38-31)33-30(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,33,37)(H,34,35,36)/t24-,25+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide?
cis-(1R,3S)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-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-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 5276704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).