N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

C29H30N6O3S2 — CID 1199894

About N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 1199894) has the molecular formula C29H30N6O3S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 1199894
• Molecular Formula: C29H30N6O3S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.18
• IUPAC Name: N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccccc1-n1c(SCc2nc(C(=O)N(CCN(C)C)Cc3ccccc3)cs2)nnc1-c1ccco1
• InChI: InChI=1S/C29H30N6O3S2/c1-33(2)15-16-34(18-21-10-5-4-6-11-21)28(36)22-19-39-26(30-22)20-40-29-32-31-27(25-14-9-17-38-25)35(29)23-12-7-8-13-24(23)37-3/h4-14,17,19H,15-16,18,20H2,1-3H3
• InChIKey: DXRQHQVOUQBBAX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 1199894) is N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is COc1ccccc1-n1c(SCc2nc(C(=O)N(CCN(C)C)Cc3ccccc3)cs2)nnc1-c1ccco1.

What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is DXRQHQVOUQBBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S2/c1-33(2)15-16-34(18-21-10-5-4-6-11-21)28(36)22-19-39-26(30-22)20-40-29-32-31-27(25-14-9-17-38-25)35(29)23-12-7-8-13-24(23)37-3/h4-14,17,19H,15-16,18,20H2,1-3H3.

What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1199894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).