tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C35H46ClN7O4S — CID 140869954

About tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 140869954) has the molecular formula C35H46ClN7O4S and a molecular weight of 696.32 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 140869954
• Molecular Formula: C35H46ClN7O4S
• Molecular Weight: 696.32 g/mol
• Exact Mass: 695.30
• IUPAC Name: tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3cccnc3S(C)(=O)=NC(=O)OC(C)(C)C)CC2)c(C)c1NC1CCN(c2ncccc2Cl)CC1
• InChI: InChI=1S/C35H46ClN7O4S/c1-23-22-24(2)30(39-26-12-16-42(17-13-26)31-27(36)10-8-14-37-31)25(3)29(23)33(44)43-20-18-41(19-21-43)28-11-9-15-38-32(28)48(7,46)40-34(45)47-35(4,5)6/h8-11,14-15,22,26,39H,12-13,16-21H2,1-7H3
• InChIKey: SBDUWCWAHBHOFW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 120.33 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	696.32
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 140869954) is tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate is Cc1cc(C)c(C(=O)N2CCN(c3cccnc3S(C)(=O)=NC(=O)OC(C)(C)C)CC2)c(C)c1NC1CCN(c2ncccc2Cl)CC1.

What is the InChIKey of tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is SBDUWCWAHBHOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN7O4S/c1-23-22-24(2)30(39-26-12-16-42(17-13-26)31-27(36)10-8-14-37-31)25(3)29(23)33(44)43-20-18-41(19-21-43)28-11-9-15-38-32(28)48(7,46)40-34(45)47-35(4,5)6/h8-11,14-15,22,26,39H,12-13,16-21H2,1-7H3.

What are the key properties of tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 696.32 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 140869954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).