N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide

C22H26N4O3S — CID 25411302

About N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide

N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide (PubChem CID 25411302) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide
• PubChem CID: 25411302
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide
• SMILES: CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2csnn2)cc1
• InChI: InChI=1S/C22H26N4O3S/c1-5-15-8-10-16(11-9-15)19(20(27)23-22(2,3)4)26(13-17-7-6-12-29-17)21(28)18-14-30-25-24-18/h6-12,14,19H,5,13H2,1-4H3,(H,23,27)/t19-/m0/s1
• InChIKey: LAGNEPUYCNRTKY-IBGZPJMESA-N
• XLogP: 3.99
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide?

The IUPAC name of N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide (CID 25411302) is N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide?

The canonical SMILES for N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide is CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2csnn2)cc1.

What is the InChIKey of N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide?

The InChIKey is LAGNEPUYCNRTKY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-15-8-10-16(11-9-15)19(20(27)23-22(2,3)4)26(13-17-7-6-12-29-17)21(28)18-14-30-25-24-18/h6-12,14,19H,5,13H2,1-4H3,(H,23,27)/t19-/m0/s1.

What are the key properties of N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide?

N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 25411302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).