N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide

C22H27ClN6O2S — CID 175835321

IUPACN-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide
SMILESCC1CCN(c2cnc(Sc3cccc(NC(=O)CN4CCNCC4=O)c3Cl)cn2)CC1
InChIInChI=1S/C22H27ClN6O2S/c1-15-5-8-28(9-6-15)18-11-26-20(12-25-18)32-17-4-2-3-16(22(17)23)27-19(30)14-29-10-7-24-13-21(29)31/h2-4,11-12,15,24H,5-10,13-14H2,1H3,(H,27,30)
InChIKeyJNNBZRGBHCWVCB-UHFFFAOYSA-N
MW475.02 g/mol
LogP2.89
Rot. Bonds6

About N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide

N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide (PubChem CID 175835321) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide
PubChem CID175835321
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC NameN-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide
SMILESCC1CCN(c2cnc(Sc3cccc(NC(=O)CN4CCNCC4=O)c3Cl)cn2)CC1
InChIInChI=1S/C22H27ClN6O2S/c1-15-5-8-28(9-6-15)18-11-26-20(12-25-18)32-17-4-2-3-16(22(17)23)27-19(30)14-29-10-7-24-13-21(29)31/h2-4,11-12,15,24H,5-10,13-14H2,1H3,(H,27,30)
InChIKeyJNNBZRGBHCWVCB-UHFFFAOYSA-N
XLogP2.89
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167464982
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide
CID 171778221
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea
CID 170089651
N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 167041177
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-(oxan-4-ylsulfonyl)urea
CID 170089653
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea
CID 170088918
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide
CID 166932722
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea
CID 170089798
N-[(1R)-1-(1-ethylbenzimidazol-2-yl)ethyl]-2-(2-oxopiperazin-1-yl)acetamide
CID 124686566
tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 167464944
N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide
CID 177380213
N-(3-chloro-2-methylphenyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide
CID 119921091

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide?
The IUPAC name of N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide (CID 175835321) is N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide?
The canonical SMILES for N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide is CC1CCN(c2cnc(Sc3cccc(NC(=O)CN4CCNCC4=O)c3Cl)cn2)CC1.
What is the InChIKey of N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide?
The InChIKey is JNNBZRGBHCWVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-15-5-8-28(9-6-15)18-11-26-20(12-25-18)32-17-4-2-3-16(22(17)23)27-19(30)14-29-10-7-24-13-21(29)31/h2-4,11-12,15,24H,5-10,13-14H2,1H3,(H,27,30).
What are the key properties of N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide?
N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide has a molecular weight of 475.02 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 175835321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).