N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C19H17N3O4S2 — CID 42208425

About N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 42208425) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 42208425
• Molecular Formula: C19H17N3O4S2
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.07
• IUPAC Name: N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: O=C(CCc1csc(NC(=O)c2cccs2)n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O4S2/c23-17(20-9-12-3-5-14-15(8-12)26-11-25-14)6-4-13-10-28-19(21-13)22-18(24)16-2-1-7-27-16/h1-3,5,7-8,10H,4,6,9,11H2,(H,20,23)(H,21,22,24)
• InChIKey: NKEJEEMVGSUIFW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 42208425) is N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C(CCc1csc(NC(=O)c2cccs2)n1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is NKEJEEMVGSUIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c23-17(20-9-12-3-5-14-15(8-12)26-11-25-14)6-4-13-10-28-19(21-13)22-18(24)16-2-1-7-27-16/h1-3,5,7-8,10H,4,6,9,11H2,(H,20,23)(H,21,22,24).

What are the key properties of N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42208425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).