N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide

C20H21ClN4O3S — CID 46320256

About N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320256) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46320256
• Molecular Formula: C20H21ClN4O3S
• Molecular Weight: 432.93 g/mol
• Exact Mass: 432.10
• IUPAC Name: N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(Cc1ccco1)NC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
• InChI: InChI=1S/C20H21ClN4O3S/c1-13(11-16-7-4-10-28-16)22-17(26)8-3-9-18-24-25-20(29-18)19(27)23-15-6-2-5-14(21)12-15/h2,4-7,10,12-13H,3,8-9,11H2,1H3,(H,22,26)(H,23,27)
• InChIKey: PMIATOLHCFAFQS-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide (CID 46320256) is N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide is CC(Cc1ccco1)NC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1.

What is the InChIKey of N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is PMIATOLHCFAFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-13(11-16-7-4-10-28-16)22-17(26)8-3-9-18-24-25-20(29-18)19(27)23-15-6-2-5-14(21)12-15/h2,4-7,10,12-13H,3,8-9,11H2,1H3,(H,22,26)(H,23,27).

What are the key properties of N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?

N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 432.93 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[4-[1-(furan-2-yl)propan-2-ylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).