N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide

C32H43N5O5S2 — CID 10282951

IUPACN-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)CC1
InChIInChI=1S/C32H43N5O5S2/c1-23(2)21-28(35-32(39)30-22-24-5-3-4-6-29(24)43-30)31(38)34-15-16-36-17-19-37(20-18-36)44(40,41)27-9-7-25(8-10-27)42-26-11-13-33-14-12-26/h3-10,22-23,26,28,33H,11-21H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyXLIUYVXDPDQKIN-UHFFFAOYSA-N
MW641.86 g/mol
LogP3.30
Rot. Bonds12

About N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide

N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10282951) has the molecular formula C32H43N5O5S2 and a molecular weight of 641.86 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10282951
Molecular FormulaC32H43N5O5S2
Molecular Weight641.86 g/mol
Exact Mass641.27
IUPAC NameN-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)CC1
InChIInChI=1S/C32H43N5O5S2/c1-23(2)21-28(35-32(39)30-22-24-5-3-4-6-29(24)43-30)31(38)34-15-16-36-17-19-37(20-18-36)44(40,41)27-9-7-25(8-10-27)42-26-11-13-33-14-12-26/h3-10,22-23,26,28,33H,11-21H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyXLIUYVXDPDQKIN-UHFFFAOYSA-N
XLogP3.30
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.86
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10305133
N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10190075
N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 68945479
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
N-[(2S)-1-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69048404
(2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide
CID 21019735
(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69048882
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199359
1-(4-cyclopentyloxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 113075062
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
N-[1-[(4-fluorophenyl)sulfonyl-[(4S)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69211548

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10282951) is N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)cc2)CC1.
What is the InChIKey of N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XLIUYVXDPDQKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5S2/c1-23(2)21-28(35-32(39)30-22-24-5-3-4-6-29(24)43-30)31(38)34-15-16-36-17-19-37(20-18-36)44(40,41)27-9-7-25(8-10-27)42-26-11-13-33-14-12-26/h3-10,22-23,26,28,33H,11-21H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 641.86 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10282951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).