N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C20H19Cl2N3O2S2 — CID 52701016

About N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 52701016) has the molecular formula C20H19Cl2N3O2S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 52701016
• Molecular Formula: C20H19Cl2N3O2S2
• Molecular Weight: 468.43 g/mol
• Exact Mass: 467.03
• IUPAC Name: N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1csc(NC(=O)c2cccs2)n1
• InChI: InChI=1S/C20H19Cl2N3O2S2/c1-12(2)25(10-13-5-6-15(21)16(22)8-13)18(26)9-14-11-29-20(23-14)24-19(27)17-4-3-7-28-17/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,27)
• InChIKey: BJYYBUOSHNOUJS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 52701016) is N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1csc(NC(=O)c2cccs2)n1.

What is the InChIKey of N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is BJYYBUOSHNOUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S2/c1-12(2)25(10-13-5-6-15(21)16(22)8-13)18(26)9-14-11-29-20(23-14)24-19(27)17-4-3-7-28-17/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,27).

What are the key properties of N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 468.43 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(3,4-dichlorophenyl)methyl-propan-2-ylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 52701016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).