3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide

C22H18N4O2S3 — CID 55429615

About 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide

3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide (PubChem CID 55429615) has the molecular formula C22H18N4O2S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
• PubChem CID: 55429615
• Molecular Formula: C22H18N4O2S3
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.06
• IUPAC Name: 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
• SMILES: O=C(Nc1nnc(SCc2cccs2)s1)c1cc2ccccc2cc1NC(=O)C1CC1
• InChI: InChI=1S/C22H18N4O2S3/c27-19(13-7-8-13)23-18-11-15-5-2-1-4-14(15)10-17(18)20(28)24-21-25-26-22(31-21)30-12-16-6-3-9-29-16/h1-6,9-11,13H,7-8,12H2,(H,23,27)(H,24,25,28)
• InChIKey: LTJUDOPPSMEPAC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide?

The IUPAC name of 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide (CID 55429615) is 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide.

What is the SMILES notation for 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide?

The canonical SMILES for 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide is O=C(Nc1nnc(SCc2cccs2)s1)c1cc2ccccc2cc1NC(=O)C1CC1.

What is the InChIKey of 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide?

The InChIKey is LTJUDOPPSMEPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S3/c27-19(13-7-8-13)23-18-11-15-5-2-1-4-14(15)10-17(18)20(28)24-21-25-26-22(31-21)30-12-16-6-3-9-29-16/h1-6,9-11,13H,7-8,12H2,(H,23,27)(H,24,25,28).

What are the key properties of 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide?

3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropanecarbonylamino)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 55429615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).