tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

C29H34Cl2N4O4S — CID 138735062

IUPACtert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(COc2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc2Sc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C29H34Cl2N4O4S/c1-28(2,3)39-27(36)34-29(4)13-15-35(16-14-29)23-17-32-26(40-22-8-6-7-21(30)24(22)31)25(33-23)38-18-19-9-11-20(37-5)12-10-19/h6-12,17H,13-16,18H2,1-5H3,(H,34,36)
InChIKeyADZYCYBPTLLSTF-UHFFFAOYSA-N
MW605.59 g/mol
LogP7.41
Rot. Bonds8

About tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 138735062) has the molecular formula C29H34Cl2N4O4S and a molecular weight of 605.59 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID138735062
Molecular FormulaC29H34Cl2N4O4S
Molecular Weight605.59 g/mol
Exact Mass604.17
IUPAC Nametert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1ccc(COc2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc2Sc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C29H34Cl2N4O4S/c1-28(2,3)39-27(36)34-29(4)13-15-35(16-14-29)23-17-32-26(40-22-8-6-7-21(30)24(22)31)25(33-23)38-18-19-9-11-20(37-5)12-10-19/h6-12,17H,13-16,18H2,1-5H3,(H,34,36)
InChIKeyADZYCYBPTLLSTF-UHFFFAOYSA-N
XLogP7.41
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 6-(2,3-dichlorophenyl)sulfanyl-5-[(4-methoxyphenyl)methoxy]-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
CID 138735087
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(methylcarbamoyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 142484739
6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 175443132
tert-butyl N-[1-[1-[(4-methoxyphenyl)methyl]-3-sulfanylidene-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 135387910
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
CID 134183133
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 134473815
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
1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134473778
tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 156805966
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 138735062) is tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is COc1ccc(COc2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc2Sc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is ADZYCYBPTLLSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O4S/c1-28(2,3)39-27(36)34-29(4)13-15-35(16-14-29)23-17-32-26(40-22-8-6-7-21(30)24(22)31)25(33-23)38-18-19-9-11-20(37-5)12-10-19/h6-12,17H,13-16,18H2,1-5H3,(H,34,36).
What are the key properties of tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 605.59 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 138735062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).