N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide

C21H17ClFN3O2S — CID 118936078

About N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide

N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide (PubChem CID 118936078) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide
• PubChem CID: 118936078
• Molecular Formula: C21H17ClFN3O2S
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.07
• IUPAC Name: N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide
• SMILES: NC(=O)c1ccccc1CN(C(=O)c1nccs1)[C@@H]1CCc2c(F)cc(Cl)cc21
• InChI: InChI=1S/C21H17ClFN3O2S/c22-13-9-16-15(17(23)10-13)5-6-18(16)26(21(28)20-25-7-8-29-20)11-12-3-1-2-4-14(12)19(24)27/h1-4,7-10,18H,5-6,11H2,(H2,24,27)/t18-/m1/s1
• InChIKey: PWOFBFQRXLZSGM-GOSISDBHSA-N
• XLogP: 4.36
• TPSA: 76.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide (CID 118936078) is N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide is NC(=O)c1ccccc1CN(C(=O)c1nccs1)[C@@H]1CCc2c(F)cc(Cl)cc21.

What is the InChIKey of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide?

The InChIKey is PWOFBFQRXLZSGM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c22-13-9-16-15(17(23)10-13)5-6-18(16)26(21(28)20-25-7-8-29-20)11-12-3-1-2-4-14(12)19(24)27/h1-4,7-10,18H,5-6,11H2,(H2,24,27)/t18-/m1/s1.

What are the key properties of N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide?

N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-carbamoylphenyl)methyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118936078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).