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

C31H36Cl2N4O5S — CID 160815606

IUPACtert-butyl N-[1-[3-acetyl-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)c(C(C)=O)nc2Sc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C31H36Cl2N4O5S/c1-19(38)25-26(37-16-14-31(5,15-17-37)36-29(39)42-30(2,3)4)35-27(41-18-20-10-12-21(40-6)13-11-20)28(34-25)43-23-9-7-8-22(32)24(23)33/h7-13H,14-18H2,1-6H3,(H,36,39)
InChIKeyNVTPGXADSUDKTK-UHFFFAOYSA-N
MW647.63 g/mol
LogP7.61
Rot. Bonds9

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

tert-butyl N-[1-[3-acetyl-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 160815606) has the molecular formula C31H36Cl2N4O5S and a molecular weight of 647.63 g/mol. Its IUPAC name is tert-butyl N-[1-[3-acetyl-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-acetyl-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID160815606
Molecular FormulaC31H36Cl2N4O5S
Molecular Weight647.63 g/mol
Exact Mass646.18
IUPAC Nametert-butyl N-[1-[3-acetyl-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)c(C(C)=O)nc2Sc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C31H36Cl2N4O5S/c1-19(38)25-26(37-16-14-31(5,15-17-37)36-29(39)42-30(2,3)4)35-27(41-18-20-10-12-21(40-6)13-11-20)28(34-25)43-23-9-7-8-22(32)24(23)33/h7-13H,14-18H2,1-6H3,(H,36,39)
InChIKeyNVTPGXADSUDKTK-UHFFFAOYSA-N
XLogP7.61
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-acetyl-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-[3-acetyl-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 160815606) is tert-butyl N-[1-[3-acetyl-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-[3-acetyl-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-[3-acetyl-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)c(C(C)=O)nc2Sc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[3-acetyl-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is NVTPGXADSUDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O5S/c1-19(38)25-26(37-16-14-31(5,15-17-37)36-29(39)42-30(2,3)4)35-27(41-18-20-10-12-21(40-6)13-11-20)28(34-25)43-23-9-7-8-22(32)24(23)33/h7-13H,14-18H2,1-6H3,(H,36,39).
What are the key properties of tert-butyl N-[1-[3-acetyl-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[3-acetyl-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 647.63 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-acetyl-5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 160815606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).