N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide

C25H25ClFN3O3S — CID 1457749

About N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide (PubChem CID 1457749) has the molecular formula C25H25ClFN3O3S and a molecular weight of 502.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 1457749
• Molecular Formula: C25H25ClFN3O3S
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(C)c(C(=O)N(c2ccc(F)c(Cl)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1
• InChI: InChI=1S/C25H25ClFN3O3S/c1-15-23(34-16(2)29-15)25(32)30(18-10-11-21(27)20(26)13-18)22(17-7-4-3-5-8-17)24(31)28-14-19-9-6-12-33-19/h3-5,7-8,10-11,13,19,22H,6,9,12,14H2,1-2H3,(H,28,31)/t19-,22+/m1/s1
• InChIKey: CDLWVWCYUHOPPQ-KNQAVFIVSA-N
• XLogP: 5.24
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide (CID 1457749) is N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)N(c2ccc(F)c(Cl)c2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)s1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is CDLWVWCYUHOPPQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H25ClFN3O3S/c1-15-23(34-16(2)29-15)25(32)30(18-10-11-21(27)20(26)13-18)22(17-7-4-3-5-8-17)24(31)28-14-19-9-6-12-33-19/h3-5,7-8,10-11,13,19,22H,6,9,12,14H2,1-2H3,(H,28,31)/t19-,22+/m1/s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?

N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 502.01 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1457749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).