N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C32H42F3N5O5S — CID 154998976

About N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 154998976) has the molecular formula C32H42F3N5O5S and a molecular weight of 665.78 g/mol. Its IUPAC name is N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 154998976
• Molecular Formula: C32H42F3N5O5S
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.29
• IUPAC Name: N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: CC(C)(C)CN1CCN(Cc2ccc(N(Cc3ccc(C(=O)NCC(=O)C(F)F)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C32H42F3N5O5S/c1-32(2,3)22-38-12-10-37(11-13-38)20-23-4-8-26(9-5-23)40(31(43)39-14-16-46(44,45)17-15-39)21-25-7-6-24(18-27(25)33)30(42)36-19-28(41)29(34)35/h4-9,18,29H,10-17,19-22H2,1-3H3,(H,36,42)
• InChIKey: VINRMQHCLLWLHM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 154998976) is N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is CC(C)(C)CN1CCN(Cc2ccc(N(Cc3ccc(C(=O)NCC(=O)C(F)F)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1.

What is the InChIKey of N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The InChIKey is VINRMQHCLLWLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N5O5S/c1-32(2,3)22-38-12-10-37(11-13-38)20-23-4-8-26(9-5-23)40(31(43)39-14-16-46(44,45)17-15-39)21-25-7-6-24(18-27(25)33)30(42)36-19-28(41)29(34)35/h4-9,18,29H,10-17,19-22H2,1-3H3,(H,36,42).

What are the key properties of N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 665.78 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3,3-difluoro-2-oxopropyl)carbamoyl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 154998976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).