N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide

C23H25N7OS — CID 19029442

About N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide

N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide (PubChem CID 19029442) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide.

Molecular Properties

• Compound Name: N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide
• PubChem CID: 19029442
• Molecular Formula: C23H25N7OS
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.18
• IUPAC Name: N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide
• SMILES: CCCC(=O)/N=c1\sc(CCC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C23H25N7OS/c1-3-7-20(31)24-23-30(27-21(32-23)8-4-2)15-16-11-13-17(14-12-16)18-9-5-6-10-19(18)22-25-28-29-26-22/h5-6,9-14H,3-4,7-8,15H2,1-2H3,(H,25,26,28,29)/b24-23-
• InChIKey: QYKOLWFCNMXPCQ-VHXPQNKSSA-N
• XLogP: 4.02
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide?

The IUPAC name of N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide (CID 19029442) is N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide.

What is the SMILES notation for N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide?

The canonical SMILES for N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide is CCCC(=O)/N=c1\sc(CCC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide?

The InChIKey is QYKOLWFCNMXPCQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-3-7-20(31)24-23-30(27-21(32-23)8-4-2)15-16-11-13-17(14-12-16)18-9-5-6-10-19(18)22-25-28-29-26-22/h5-6,9-14H,3-4,7-8,15H2,1-2H3,(H,25,26,28,29)/b24-23-.

What are the key properties of N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide?

N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide has a molecular weight of 447.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide is sourced from PubChem (CID 19029442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).