3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide

C16H19N5OS2 — CID 46990346

IUPAC3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide
SMILESCc1nnc(SCCCNC(=O)CCn2cnc3ccccc32)s1
InChIInChI=1S/C16H19N5OS2/c1-12-19-20-16(24-12)23-10-4-8-17-15(22)7-9-21-11-18-13-5-2-3-6-14(13)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,22)
InChIKeyVPVYIWKUDKCFRA-UHFFFAOYSA-N
MW361.50 g/mol
LogP2.88
Rot. Bonds8

About 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide

3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide (PubChem CID 46990346) has the molecular formula C16H19N5OS2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide
PubChem CID46990346
Molecular FormulaC16H19N5OS2
Molecular Weight361.50 g/mol
Exact Mass361.10
IUPAC Name3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide
SMILESCc1nnc(SCCCNC(=O)CCn2cnc3ccccc32)s1
InChIInChI=1S/C16H19N5OS2/c1-12-19-20-16(24-12)23-10-4-8-17-15(22)7-9-21-11-18-13-5-2-3-6-14(13)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,22)
InChIKeyVPVYIWKUDKCFRA-UHFFFAOYSA-N
XLogP2.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(benzimidazol-1-ylmethyl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide
CID 42396338
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 36838359
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 46995282
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[2-(benzimidazol-1-yl)ethyl]butanamide
CID 47404733
N-[3-(benzimidazol-1-yl)propyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 24553388
3-(benzimidazol-1-yl)-N-benzylpropanamide
CID 4972644
N-[3-(benzimidazol-1-yl)propyl]-3-(3-methylphenyl)propanamide
CID 51277131
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]thiadiazole-4-carboxamide
CID 46998399
3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 78818426
3-(benzimidazol-1-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 36842954
N-[3-(benzimidazol-1-yl)propyl]-2-propan-2-yloxyacetamide
CID 47412640

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide (CID 46990346) is 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide is Cc1nnc(SCCCNC(=O)CCn2cnc3ccccc32)s1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide?
The InChIKey is VPVYIWKUDKCFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS2/c1-12-19-20-16(24-12)23-10-4-8-17-15(22)7-9-21-11-18-13-5-2-3-6-14(13)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,22).
What are the key properties of 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide?
3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide has a molecular weight of 361.50 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]propanamide is sourced from PubChem (CID 46990346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).