tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C36H45N7O4S — CID 134493145

About tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 134493145) has the molecular formula C36H45N7O4S and a molecular weight of 671.87 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 134493145
• Molecular Formula: C36H45N7O4S
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.33
• IUPAC Name: tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(C)(=O)=NC(=O)OC(C)(C)C)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C36H45N7O4S/c1-25-22-26(2)30(39-28-13-16-41(17-14-28)31-11-8-7-10-27(31)24-37)23-29(25)34(44)43-20-18-42(19-21-43)33-32(12-9-15-38-33)48(6,46)40-35(45)47-36(3,4)5/h7-12,15,22-23,28,39H,13-14,16-21H2,1-6H3
• InChIKey: FABDHCOXNSJMTK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 131.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 134493145) is tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(C)(=O)=NC(=O)OC(C)(C)C)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is FABDHCOXNSJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O4S/c1-25-22-26(2)30(39-28-13-16-41(17-14-28)31-11-8-7-10-27(31)24-37)23-29(25)34(44)43-20-18-42(19-21-43)33-32(12-9-15-38-33)48(6,46)40-35(45)47-36(3,4)5/h7-12,15,22-23,28,39H,13-14,16-21H2,1-6H3.

What are the key properties of tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 671.87 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 134493145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).