2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C18H17N7O3S — CID 45281268

IUPAC2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCOc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H17N7O3S/c1-10(16(26)19-11-7-8-12-13(9-11)21-17(27)20-12)29-18-22-23-24-25(18)14-5-3-4-6-15(14)28-2/h3-10H,1-2H3,(H,19,26)(H2,20,21,27)
InChIKeyICOVMKXYYBUNRI-UHFFFAOYSA-N
MW411.45 g/mol
LogP1.96
Rot. Bonds6

About 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 45281268) has the molecular formula C18H17N7O3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID45281268
Molecular FormulaC18H17N7O3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCOc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H17N7O3S/c1-10(16(26)19-11-7-8-12-13(9-11)21-17(27)20-12)29-18-22-23-24-25(18)14-5-3-4-6-15(14)28-2/h3-10H,1-2H3,(H,19,26)(H2,20,21,27)
InChIKeyICOVMKXYYBUNRI-UHFFFAOYSA-N
XLogP1.96
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 45281268) is 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is COc1ccccc1-n1nnnc1SC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is ICOVMKXYYBUNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O3S/c1-10(16(26)19-11-7-8-12-13(9-11)21-17(27)20-12)29-18-22-23-24-25(18)14-5-3-4-6-15(14)28-2/h3-10H,1-2H3,(H,19,26)(H2,20,21,27).
What are the key properties of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 411.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 45281268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).