2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C27H29N5O3S — CID 23515533

About 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23515533) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• PubChem CID: 23515533
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• SMILES: CC(C)(C)c1nnc(NC(=O)c2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)s1
• InChI: InChI=1S/C27H29N5O3S/c1-27(2,3)25-30-31-26(36-25)29-23(33)17-9-7-8-16(14-17)22-28-20-15-18(24(34)35)12-13-21(20)32(22)19-10-5-4-6-11-19/h7-9,12-15,19H,4-6,10-11H2,1-3H3,(H,34,35)(H,29,31,33)
• InChIKey: LSDXYGBVQCPZOF-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23515533) is 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(C)(C)c1nnc(NC(=O)c2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)s1.

What is the InChIKey of 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The InChIKey is LSDXYGBVQCPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-27(2,3)25-30-31-26(36-25)29-23(33)17-9-7-8-16(14-17)22-28-20-15-18(24(34)35)12-13-21(20)32(22)19-10-5-4-6-11-19/h7-9,12-15,19H,4-6,10-11H2,1-3H3,(H,34,35)(H,29,31,33).

What are the key properties of 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 503.63 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).