N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide

C28H28FN5OS — CID 24955062

About N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide

N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 24955062) has the molecular formula C28H28FN5OS and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 24955062
• Molecular Formula: C28H28FN5OS
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-c2cncc(N3CCC(CCc4ccccc4)C3)n2)sc1C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C28H28FN5OS/c1-19-26(27(35)31-15-21-9-11-23(29)12-10-21)36-28(32-19)24-16-30-17-25(33-24)34-14-13-22(18-34)8-7-20-5-3-2-4-6-20/h2-6,9-12,16-17,22H,7-8,13-15,18H2,1H3,(H,31,35)
• InChIKey: VCZSMYRQDLCBBV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide (CID 24955062) is N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2cncc(N3CCC(CCc4ccccc4)C3)n2)sc1C(=O)NCc1ccc(F)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is VCZSMYRQDLCBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5OS/c1-19-26(27(35)31-15-21-9-11-23(29)12-10-21)36-28(32-19)24-16-30-17-25(33-24)34-14-13-22(18-34)8-7-20-5-3-2-4-6-20/h2-6,9-12,16-17,22H,7-8,13-15,18H2,1H3,(H,31,35).

What are the key properties of N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide?

N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-4-methyl-2-[6-[3-(2-phenylethyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24955062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).