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

C28H38ClN7O4S — CID 167464982

IUPACtert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)CN4CCNCC4=O)c3Cl)cn2)CC1
InChIInChI=1S/C28H38ClN7O4S/c1-27(2,3)40-26(39)33-18-28(4)8-11-35(12-9-28)21-14-32-23(15-31-21)41-20-7-5-6-19(25(20)29)34-22(37)17-36-13-10-30-16-24(36)38/h5-7,14-15,30H,8-13,16-18H2,1-4H3,(H,33,39)(H,34,37)
InChIKeyMNPYFFLQWNVUPS-UHFFFAOYSA-N
MW604.18 g/mol
LogP3.78
Rot. Bonds8

About 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

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 (PubChem CID 167464982) has the molecular formula C28H38ClN7O4S and a molecular weight of 604.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
PubChem CID167464982
Molecular FormulaC28H38ClN7O4S
Molecular Weight604.18 g/mol
Exact Mass603.24
IUPAC Nametert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)CN4CCNCC4=O)c3Cl)cn2)CC1
InChIInChI=1S/C28H38ClN7O4S/c1-27(2,3)40-26(39)33-18-28(4)8-11-35(12-9-28)21-14-32-23(15-31-21)41-20-7-5-6-19(25(20)29)34-22(37)17-36-13-10-30-16-24(36)38/h5-7,14-15,30H,8-13,16-18H2,1-4H3,(H,33,39)(H,34,37)
InChIKeyMNPYFFLQWNVUPS-UHFFFAOYSA-N
XLogP3.78
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.18
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-[2-chloro-3-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-2-(2-oxopiperazin-1-yl)acetamide
CID 175835321
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyridine-2-carboxamide
CID 171778221
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 167464944
[1-[5-(2-chloro-3-methylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methanamine
CID 174250435
N-[3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrimidine-2-carboxamide
CID 166932794
ethyl 1-[2-chloro-3-[6-(hydroxymethyl)-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperidine-4-carboxylate
CID 177224329
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;2,3-dichlorobenzenethiol
CID 162225489
tert-butyl N-[[1-[5-[2-chloro-3-[[3-[4-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethyl]piperazin-1-yl]-3-oxopropanoyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167465025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(Sc3cccc(NC(=O)CN4CCNCC4=O)c3Cl)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is MNPYFFLQWNVUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O4S/c1-27(2,3)40-26(39)33-18-28(4)8-11-35(12-9-28)21-14-32-23(15-31-21)41-20-7-5-6-19(25(20)29)34-22(37)17-36-13-10-30-16-24(36)38/h5-7,14-15,30H,8-13,16-18H2,1-4H3,(H,33,39)(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 604.18 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167464982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).