5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C24H35N5O3S — CID 92868127

About 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92868127) has the molecular formula C24H35N5O3S and a molecular weight of 473.64 g/mol. Its IUPAC name is 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92868127
• Molecular Formula: C24H35N5O3S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.25
• IUPAC Name: 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2nnc(CCCC(=O)NCC[C@@H](C)N3CCCCCC3)s2)cc1
• InChI: InChI=1S/C24H35N5O3S/c1-18(29-16-5-3-4-6-17-29)14-15-25-21(30)8-7-9-22-27-28-24(33-22)23(31)26-19-10-12-20(32-2)13-11-19/h10-13,18H,3-9,14-17H2,1-2H3,(H,25,30)(H,26,31)/t18-/m1/s1
• InChIKey: MAXFEBYROSFKIP-GOSISDBHSA-N
• XLogP: 3.89
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92868127) is 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CCCC(=O)NCC[C@@H](C)N3CCCCCC3)s2)cc1.

What is the InChIKey of 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is MAXFEBYROSFKIP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H35N5O3S/c1-18(29-16-5-3-4-6-17-29)14-15-25-21(30)8-7-9-22-27-28-24(33-22)23(31)26-19-10-12-20(32-2)13-11-19/h10-13,18H,3-9,14-17H2,1-2H3,(H,25,30)(H,26,31)/t18-/m1/s1.

What are the key properties of 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 473.64 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3R)-3-(azepan-1-yl)butyl]amino]-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92868127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).