4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide

C29H43ClN6O5S2 — CID 59056923

IUPAC4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)CC1
InChIInChI=1S/C29H43ClN6O5S2/c30-26-11-10-24(42-26)12-19-43(40,41)32-25-9-5-13-35(28(25)38)21-27(37)36-14-4-8-23(36)20-33-15-17-34(18-16-33)29(39)31-22-6-2-1-3-7-22/h10-12,19,22-23,25,32H,1-9,13-18,20-21H2,(H,31,39)/b19-12+/t23-,25-/m0/s1
InChIKeyHIIFGFKOSXQQMH-VTVUXOKRSA-N
MW655.29 g/mol
LogP2.93
Rot. Bonds9

About 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide

4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 59056923) has the molecular formula C29H43ClN6O5S2 and a molecular weight of 655.29 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID59056923
Molecular FormulaC29H43ClN6O5S2
Molecular Weight655.29 g/mol
Exact Mass654.24
IUPAC Name4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(NC1CCCCC1)N1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)CC1
InChIInChI=1S/C29H43ClN6O5S2/c30-26-11-10-24(42-26)12-19-43(40,41)32-25-9-5-13-35(28(25)38)21-27(37)36-14-4-8-23(36)20-33-15-17-34(18-16-33)29(39)31-22-6-2-1-3-7-22/h10-12,19,22-23,25,32H,1-9,13-18,20-21H2,(H,31,39)/b19-12+/t23-,25-/m0/s1
InChIKeyHIIFGFKOSXQQMH-VTVUXOKRSA-N
XLogP2.93
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide
CID 20581082
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-[2-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 20580952
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 91258591
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-[2-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 20580959
2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide
CID 91009958
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 91137309
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-[2-[(2-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 20580936
1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea
CID 20580792
1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea
CID 20580786
N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide
CID 90763169
N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
CID 90700134
N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide
CID 20581541

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide (CID 59056923) is 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide is O=C(NC1CCCCC1)N1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)CC1.
What is the InChIKey of 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is HIIFGFKOSXQQMH-VTVUXOKRSA-N. The full InChI is InChI=1S/C29H43ClN6O5S2/c30-26-11-10-24(42-26)12-19-43(40,41)32-25-9-5-13-35(28(25)38)21-27(37)36-14-4-8-23(36)20-33-15-17-34(18-16-33)29(39)31-22-6-2-1-3-7-22/h10-12,19,22-23,25,32H,1-9,13-18,20-21H2,(H,31,39)/b19-12+/t23-,25-/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 655.29 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 59056923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).