methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate

C24H32ClN5O4S — CID 170088052

IUPACmethyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
SMILESCOC(=O)c1cccc(Sc2ncc(N3CCC(C)(CNC(=O)OC(C)(C)C)CC3)nc2N)c1Cl
InChIInChI=1S/C24H32ClN5O4S/c1-23(2,3)34-22(32)28-14-24(4)9-11-30(12-10-24)17-13-27-20(19(26)29-17)35-16-8-6-7-15(18(16)25)21(31)33-5/h6-8,13H,9-12,14H2,1-5H3,(H2,26,29)(H,28,32)
InChIKeyICHBXYUEUDHZCQ-UHFFFAOYSA-N
MW522.07 g/mol
LogP4.78
Rot. Bonds6

About methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate

methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate (PubChem CID 170088052) has the molecular formula C24H32ClN5O4S and a molecular weight of 522.07 g/mol. Its IUPAC name is methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
PubChem CID170088052
Molecular FormulaC24H32ClN5O4S
Molecular Weight522.07 g/mol
Exact Mass521.19
IUPAC Namemethyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
SMILESCOC(=O)c1cccc(Sc2ncc(N3CCC(C)(CNC(=O)OC(C)(C)C)CC3)nc2N)c1Cl
InChIInChI=1S/C24H32ClN5O4S/c1-23(2,3)34-22(32)28-14-24(4)9-11-30(12-10-24)17-13-27-20(19(26)29-17)35-16-8-6-7-15(18(16)25)21(31)33-5/h6-8,13H,9-12,14H2,1-5H3,(H2,26,29)(H,28,32)
InChIKeyICHBXYUEUDHZCQ-UHFFFAOYSA-N
XLogP4.78
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate with MolForge

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Related Compounds

tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
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-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide
CID 118247982
methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate
CID 166465374
1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
CID 177224466
benzyl N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]carbamate
CID 167297054
tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782778
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate
CID 170561140
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate?
The IUPAC name of 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) is methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate.
What is the SMILES notation for methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate?
The canonical SMILES for methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate is COC(=O)c1cccc(Sc2ncc(N3CCC(C)(CNC(=O)OC(C)(C)C)CC3)nc2N)c1Cl.
What is the InChIKey of methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate?
The InChIKey is ICHBXYUEUDHZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O4S/c1-23(2,3)34-22(32)28-14-24(4)9-11-30(12-10-24)17-13-27-20(19(26)29-17)35-16-8-6-7-15(18(16)25)21(31)33-5/h6-8,13H,9-12,14H2,1-5H3,(H2,26,29)(H,28,32).
What are the key properties of methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate?
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate has a molecular weight of 522.07 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate is sourced from PubChem (CID 170088052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).