(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone

C35H44ClN5O4S — CID 138665016

IUPAC(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone
SMILESNC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cn2)CC1
InChIInChI=1S/C35H44ClN5O4S/c36-30-12-10-29(11-13-30)28-8-6-26(7-9-28)23-39-20-21-41(33(24-39)35(42)40-18-16-31(37)17-19-40)46(43,44)34-15-14-32(22-38-34)45-25-27-4-2-1-3-5-27/h6-15,22,27,31,33H,1-5,16-21,23-25,37H2/t33-/m0/s1
InChIKeySQQBWPGGIISCJU-XIFFEERXSA-N
MW666.29 g/mol
LogP5.19
Rot. Bonds9

About (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone

(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone (PubChem CID 138665016) has the molecular formula C35H44ClN5O4S and a molecular weight of 666.29 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone
PubChem CID138665016
Molecular FormulaC35H44ClN5O4S
Molecular Weight666.29 g/mol
Exact Mass665.28
IUPAC Name(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone
SMILESNC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cn2)CC1
InChIInChI=1S/C35H44ClN5O4S/c36-30-12-10-29(11-13-30)28-8-6-26(7-9-28)23-39-20-21-41(33(24-39)35(42)40-18-16-31(37)17-19-40)46(43,44)34-15-14-32(22-38-34)45-25-27-4-2-1-3-5-27/h6-15,22,27,31,33H,1-5,16-21,23-25,37H2/t33-/m0/s1
InChIKeySQQBWPGGIISCJU-XIFFEERXSA-N
XLogP5.19
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.29
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone 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

(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138665233
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665013
(4-amino-3,3-difluoropiperidin-1-yl)-[4-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138634965
[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665506
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665234
[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665034
tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665501
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 138634843
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138634821
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(S)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138665253
(3R)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120833880
(4-aminopiperidin-1-yl)-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119376325

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone (CID 138665016) is (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone is NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cn2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone?
The InChIKey is SQQBWPGGIISCJU-XIFFEERXSA-N. The full InChI is InChI=1S/C35H44ClN5O4S/c36-30-12-10-29(11-13-30)28-8-6-26(7-9-28)23-39-20-21-41(33(24-39)35(42)40-18-16-31(37)17-19-40)46(43,44)34-15-14-32(22-38-34)45-25-27-4-2-1-3-5-27/h6-15,22,27,31,33H,1-5,16-21,23-25,37H2/t33-/m0/s1.
What are the key properties of (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone?
(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone has a molecular weight of 666.29 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone is sourced from PubChem (CID 138665016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).