6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C31H33ClN4O5S — CID 92853813

IUPAC6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)ccc21
InChIInChI=1S/C31H33ClN4O5S/c1-33-27-14-13-26(20-28(27)41-31(33)38)42(39,40)36-15-5-8-24(21-36)30(37)35-18-16-34(17-19-35)29(22-6-3-2-4-7-22)23-9-11-25(32)12-10-23/h2-4,6-7,9-14,20,24,29H,5,8,15-19,21H2,1H3/t24-,29+/m1/s1
InChIKeyWCYPBDBGENCHJG-GIGWZHCTSA-N
MW609.15 g/mol
LogP4.12
Rot. Bonds6

About 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 92853813) has the molecular formula C31H33ClN4O5S and a molecular weight of 609.15 g/mol. Its IUPAC name is 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID92853813
Molecular FormulaC31H33ClN4O5S
Molecular Weight609.15 g/mol
Exact Mass608.19
IUPAC Name6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)ccc21
InChIInChI=1S/C31H33ClN4O5S/c1-33-27-14-13-26(20-28(27)41-31(33)38)42(39,40)36-15-5-8-24(21-36)30(37)35-18-16-34(17-19-35)29(22-6-3-2-4-7-22)23-9-11-25(32)12-10-23/h2-4,6-7,9-14,20,24,29H,5,8,15-19,21H2,1H3/t24-,29+/m1/s1
InChIKeyWCYPBDBGENCHJG-GIGWZHCTSA-N
XLogP4.12
TPSA96.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.15
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 40503494
6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92666569
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 30156942
N-(3-chloro-4-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20868981
(3S)-N-(1-benzylpiperidin-4-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92666555
N-(2-fluorophenyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 126458308
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125062280
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20869028
(3R)-3-(4-benzhydrylpiperazine-1-carbonyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 99953989
(3R)-N-benzyl-N-(2-hydroxyethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92666593
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92666513

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 92853813) is 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)ccc21.
What is the InChIKey of 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is WCYPBDBGENCHJG-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H33ClN4O5S/c1-33-27-14-13-26(20-28(27)41-31(33)38)42(39,40)36-15-5-8-24(21-36)30(37)35-18-16-34(17-19-35)29(22-6-3-2-4-7-22)23-9-11-25(32)12-10-23/h2-4,6-7,9-14,20,24,29H,5,8,15-19,21H2,1H3/t24-,29+/m1/s1.
What are the key properties of 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 609.15 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 92853813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).