N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C25H25FN4O3S2 — CID 91282091

About N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 91282091) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 91282091
• Molecular Formula: C25H25FN4O3S2
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.14
• IUPAC Name: N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc3c2OCCN3C)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C25H25FN4O3S2/c1-15-28-21(23(35-15)16-6-8-17(26)9-7-16)25(32)30-14-34-13-18(30)12-27-24(31)19-4-3-5-20-22(19)33-11-10-29(20)2/h3-9,18H,10-14H2,1-2H3,(H,27,31)/t18-/m1/s1
• InChIKey: LUMQEAIXFADNHM-GOSISDBHSA-N
• XLogP: 4.03
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 91282091) is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc3c2OCCN3C)c(-c2ccc(F)cc2)s1.

What is the InChIKey of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is LUMQEAIXFADNHM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c1-15-28-21(23(35-15)16-6-8-17(26)9-7-16)25(32)30-14-34-13-18(30)12-27-24(31)19-4-3-5-20-22(19)33-11-10-29(20)2/h3-9,18H,10-14H2,1-2H3,(H,27,31)/t18-/m1/s1.

What are the key properties of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 91282091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).