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

C31H44ClN5O5S — CID 177224329

IUPACethyl 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
SMILESCCOC(=O)C1CCN(c2cccc(Sc3cnc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)c(CO)n3)c2Cl)CC1
InChIInChI=1S/C31H44ClN5O5S/c1-6-41-28(39)21-10-14-36(15-11-21)23-8-7-9-24(26(23)32)43-25-18-33-27(22(19-38)35-25)37-16-12-31(5,13-17-37)20-34-29(40)42-30(2,3)4/h7-9,18,21,38H,6,10-17,19-20H2,1-5H3,(H,34,40)
InChIKeyXLIQVZWCKAHZBD-UHFFFAOYSA-N
MW634.24 g/mol
LogP5.68
Rot. Bonds9

About 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

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 (PubChem CID 177224329) has the molecular formula C31H44ClN5O5S and a molecular weight of 634.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID177224329
Molecular FormulaC31H44ClN5O5S
Molecular Weight634.24 g/mol
Exact Mass633.28
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CCN(c2cccc(Sc3cnc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)c(CO)n3)c2Cl)CC1
InChIInChI=1S/C31H44ClN5O5S/c1-6-41-28(39)21-10-14-36(15-11-21)23-8-7-9-24(26(23)32)43-25-18-33-27(22(19-38)35-25)37-16-12-31(5,13-17-37)20-34-29(40)42-30(2,3)4/h7-9,18,21,38H,6,10-17,19-20H2,1-5H3,(H,34,40)
InChIKeyXLIQVZWCKAHZBD-UHFFFAOYSA-N
XLogP5.68
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.24
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
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
tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate
CID 168832101
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 146482518
tert-butyl N-[(3S,4S)-8-[5-[[3-chloro-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166915288
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
[6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 138553274
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane
CID 157428355
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
CID 162492945
tert-butyl N-[[(3R)-1-[5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 167464944
[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 139309758

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCN(c2cccc(Sc3cnc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)c(CO)n3)c2Cl)CC1.
What is the InChIKey of 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?
The InChIKey is XLIQVZWCKAHZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN5O5S/c1-6-41-28(39)21-10-14-36(15-11-21)23-8-7-9-24(26(23)32)43-25-18-33-27(22(19-38)35-25)37-16-12-31(5,13-17-37)20-34-29(40)42-30(2,3)4/h7-9,18,21,38H,6,10-17,19-20H2,1-5H3,(H,34,40).
What are the key properties of 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?
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 has a molecular weight of 634.24 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177224329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).