N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide

C28H30Cl2N4O3S — CID 45254496

About N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide

N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 45254496) has the molecular formula C28H30Cl2N4O3S and a molecular weight of 573.55 g/mol. Its IUPAC name is N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 45254496
• Molecular Formula: C28H30Cl2N4O3S
• Molecular Weight: 573.55 g/mol
• Exact Mass: 572.14
• IUPAC Name: N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(C#CCN3CCS(=O)(=O)CC3)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C28H30Cl2N4O3S/c1-19-25(27(35)31-28(2,3)4)32-34(26(19)21-8-10-22(29)11-9-21)24-12-7-20(18-23(24)30)6-5-13-33-14-16-38(36,37)17-15-33/h7-12,18H,13-17H2,1-4H3,(H,31,35)
• InChIKey: HIFSLHLQCUODDZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide (CID 45254496) is N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(C#CCN3CCS(=O)(=O)CC3)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is HIFSLHLQCUODDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O3S/c1-19-25(27(35)31-28(2,3)4)32-34(26(19)21-8-10-22(29)11-9-21)24-12-7-20(18-23(24)30)6-5-13-33-14-16-38(36,37)17-15-33/h7-12,18H,13-17H2,1-4H3,(H,31,35).

What are the key properties of N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?

N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 573.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[2-chloro-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]phenyl]-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45254496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).