benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate

C24H27ClN6O2S — CID 167297054

IUPACbenzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)OCc4ccccc4)c3Cl)c(N)n2)CC1
InChIInChI=1S/C24H27ClN6O2S/c1-24(27)10-12-31(13-11-24)19-14-28-22(21(26)30-19)34-18-9-5-8-17(20(18)25)29-23(32)33-15-16-6-3-2-4-7-16/h2-9,14H,10-13,15,27H2,1H3,(H2,26,30)(H,29,32)
InChIKeyKMWBWNPVRQWHTJ-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.93
Rot. Bonds6

About benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate

benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate (PubChem CID 167297054) has the molecular formula C24H27ClN6O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate
PubChem CID167297054
Molecular FormulaC24H27ClN6O2S
Molecular Weight499.04 g/mol
Exact Mass498.16
IUPAC Namebenzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate
SMILESCC1(N)CCN(c2cnc(Sc3cccc(NC(=O)OCc4ccccc4)c3Cl)c(N)n2)CC1
InChIInChI=1S/C24H27ClN6O2S/c1-24(27)10-12-31(13-11-24)19-14-28-22(21(26)30-19)34-18-9-5-8-17(20(18)25)29-23(32)33-15-16-6-3-2-4-7-16/h2-9,14H,10-13,15,27H2,1H3,(H2,26,30)(H,29,32)
InChIKeyKMWBWNPVRQWHTJ-UHFFFAOYSA-N
XLogP4.93
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate 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

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide
CID 171778221
6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine
CID 118248952
[4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropropanamide;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]formamide;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]naphthalene-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-6-(2-chlorophenyl)sulfanyl-1,2,4-triazin-5-amine;3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)sulfanyl-1,2,4-triazin-5-amine
CID 161140862
1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134473778
[4-amino-1-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]piperidin-4-yl]methanol
CID 118239415
N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-[4-[[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]-4-oxobutanamide
CID 176679971
N-[3-[3-amino-5-(4-amino-3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 146563062
N-[3-[3-amino-5-[4-(1-aminoethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
CID 176517347
3-[5-[4-[[4-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]methyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 168752384
N-[4-[[3-[4-[[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-cyclobutylidenemethyl]piperidin-1-yl]azetidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxopropanimidoyl)-5-propan-2-ylbenzenecarboximidamide;2-methylbutane
CID 176679788
N-[3-[3-amino-5-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-methylphenyl]-3-hydroxy-5-oxo-1-phenyl-2H-pyrrole-4-carboxamide
CID 146614087
6-(4,4-dimethylpiperidin-1-yl)-3-phenylsulfanylpyrazin-2-amine
CID 167263224

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate?
The IUPAC name of benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate (CID 167297054) is benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)OCc4ccccc4)c3Cl)c(N)n2)CC1.
What is the InChIKey of benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate?
The InChIKey is KMWBWNPVRQWHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2S/c1-24(27)10-12-31(13-11-24)19-14-28-22(21(26)30-19)34-18-9-5-8-17(20(18)25)29-23(32)33-15-16-6-3-2-4-7-16/h2-9,14H,10-13,15,27H2,1H3,(H2,26,30)(H,29,32).
What are the key properties of benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate?
benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate has a molecular weight of 499.04 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate is sourced from PubChem (CID 167297054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).