4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C22H22FN5O4S2 — CID 25454298

About 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25454298) has the molecular formula C22H22FN5O4S2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 25454298
• Molecular Formula: C22H22FN5O4S2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.11
• IUPAC Name: 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1N
• InChI: InChI=1S/C22H22FN5O4S2/c23-12-4-1-5-13(10-12)28(22(31)19-16(24)17(20(25)29)27-34-19)18(15-7-3-9-33-15)21(30)26-11-14-6-2-8-32-14/h1,3-5,7,9-10,14,18H,2,6,8,11,24H2,(H2,25,29)(H,26,30)/t14-,18-/m0/s1
• InChIKey: SNYVAZDXJKRLLQ-KSSFIOAISA-N
• XLogP: 2.71
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 25454298) is 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1N.

What is the InChIKey of 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is SNYVAZDXJKRLLQ-KSSFIOAISA-N. The full InChI is InChI=1S/C22H22FN5O4S2/c23-12-4-1-5-13(10-12)28(22(31)19-16(24)17(20(25)29)27-34-19)18(15-7-3-9-33-15)21(30)26-11-14-6-2-8-32-14/h1,3-5,7,9-10,14,18H,2,6,8,11,24H2,(H2,25,29)(H,26,30)/t14-,18-/m0/s1.

What are the key properties of 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 503.58 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25454298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).