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

C23H25N5O4S2 — CID 25454181

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

4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25454181) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 25454181
• Molecular Formula: C23H25N5O4S2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.13
• IUPAC Name: 4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1
• InChI: InChI=1S/C23H25N5O4S2/c1-13-5-2-6-14(11-13)28(23(31)20-17(24)18(21(25)29)27-34-20)19(16-8-4-10-33-16)22(30)26-12-15-7-3-9-32-15/h2,4-6,8,10-11,15,19H,3,7,9,12,24H2,1H3,(H2,25,29)(H,26,30)/t15-,19-/m1/s1
• InChIKey: YUIGKMMJXLAFOB-DNVCBOLYSA-N
• XLogP: 2.88
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 25454181) is 4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-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-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1.

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

The InChIKey is YUIGKMMJXLAFOB-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-13-5-2-6-14(11-13)28(23(31)20-17(24)18(21(25)29)27-34-20)19(16-8-4-10-33-16)22(30)26-12-15-7-3-9-32-15/h2,4-6,8,10-11,15,19H,3,7,9,12,24H2,1H3,(H2,25,29)(H,26,30)/t15-,19-/m1/s1.

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

4-amino-5-N-(3-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 499.62 g/mol, XLogP of 2.88, 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-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25454181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).