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

C23H25N5O4S2 — CID 25454153

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

4-amino-5-N-(2-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25454153) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-amino-5-N-(2-methylphenyl)-5-N-[(1S)-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-(2-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 25454153
• Molecular Formula: C23H25N5O4S2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.13
• IUPAC Name: 4-amino-5-N-(2-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1
• InChI: InChI=1S/C23H25N5O4S2/c1-13-6-2-3-8-15(13)28(23(31)20-17(24)18(21(25)29)27-34-20)19(16-9-5-11-33-16)22(30)26-12-14-7-4-10-32-14/h2-3,5-6,8-9,11,14,19H,4,7,10,12,24H2,1H3,(H2,25,29)(H,26,30)/t14-,19+/m0/s1
• InChIKey: AENZJKNOHRVWQO-IFXJQAMLSA-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-(2-methylphenyl)-5-N-[(1S)-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-(2-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 25454153) is 4-amino-5-N-(2-methylphenyl)-5-N-[(1S)-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-(2-methylphenyl)-5-N-[(1S)-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-(2-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1.

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

The InChIKey is AENZJKNOHRVWQO-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-13-6-2-3-8-15(13)28(23(31)20-17(24)18(21(25)29)27-34-20)19(16-9-5-11-33-16)22(30)26-12-14-7-4-10-32-14/h2-3,5-6,8-9,11,14,19H,4,7,10,12,24H2,1H3,(H2,25,29)(H,26,30)/t14-,19+/m0/s1.

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

4-amino-5-N-(2-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2S)-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-(2-methylphenyl)-5-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25454153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).