N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide

C22H24N4O3S2 — CID 42439205

About N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide

N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 42439205) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
• PubChem CID: 42439205
• Molecular Formula: C22H24N4O3S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.13
• IUPAC Name: N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
• SMILES: O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cnsn1
• InChI: InChI=1S/C22H24N4O3S2/c27-21-20(6-1-2-9-23-21)26(22(28)19-13-24-31-25-19)14-17-4-3-5-18(12-17)29-10-7-16-8-11-30-15-16/h3-5,8,11-13,15,20H,1-2,6-7,9-10,14H2,(H,23,27)/t20-/m0/s1
• InChIKey: TYXJICRRJIODOA-FQEVSTJZSA-N
• XLogP: 3.53
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide?

The IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide (CID 42439205) is N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide?

The canonical SMILES for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide is O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cnsn1.

What is the InChIKey of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide?

The InChIKey is TYXJICRRJIODOA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c27-21-20(6-1-2-9-23-21)26(22(28)19-13-24-31-25-19)14-17-4-3-5-18(12-17)29-10-7-16-8-11-30-15-16/h3-5,8,11-13,15,20H,1-2,6-7,9-10,14H2,(H,23,27)/t20-/m0/s1.

What are the key properties of N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide?

N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-oxoazepan-3-yl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 42439205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).