N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C31H36N4O4S2 — CID 44530256

IUPACN-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C31H36N4O4S2/c32-19-25-13-5-7-15-29(25)41(38,39)35-16-8-11-23(21-35)20-33-30(36)26(17-22-9-2-1-3-10-22)34-31(37)28-18-24-12-4-6-14-27(24)40-28/h4-7,12-15,18,22-23,26H,1-3,8-11,16-17,20-21H2,(H,33,36)(H,34,37)/t23?,26-/m0/s1
InChIKeyFFUUQQCXPIDKDT-NASUQTAISA-N
MW592.79 g/mol
LogP5.06
Rot. Bonds9

About N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44530256) has the molecular formula C31H36N4O4S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID44530256
Molecular FormulaC31H36N4O4S2
Molecular Weight592.79 g/mol
Exact Mass592.22
IUPAC NameN-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccccc1S(=O)(=O)N1CCCC(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C31H36N4O4S2/c32-19-25-13-5-7-15-29(25)41(38,39)35-16-8-11-23(21-35)20-33-30(36)26(17-22-9-2-1-3-10-22)34-31(37)28-18-24-12-4-6-14-27(24)40-28/h4-7,12-15,18,22-23,26H,1-3,8-11,16-17,20-21H2,(H,33,36)(H,34,37)/t23?,26-/m0/s1
InChIKeyFFUUQQCXPIDKDT-NASUQTAISA-N
XLogP5.06
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 44530256) is N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is N#Cc1ccccc1S(=O)(=O)N1CCCC(CNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is FFUUQQCXPIDKDT-NASUQTAISA-N. The full InChI is InChI=1S/C31H36N4O4S2/c32-19-25-13-5-7-15-29(25)41(38,39)35-16-8-11-23(21-35)20-33-30(36)26(17-22-9-2-1-3-10-22)34-31(37)28-18-24-12-4-6-14-27(24)40-28/h4-7,12-15,18,22-23,26H,1-3,8-11,16-17,20-21H2,(H,33,36)(H,34,37)/t23?,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 592.79 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-3-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44530256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).