4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide

C24H23N5O3S — CID 29410939

IUPAC4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)c1C
InChIInChI=1S/C24H23N5O3S/c1-13-20(15(3)30)14(2)25-21(13)23(32)29-28-22(31)17-10-8-16(9-11-17)12-33-24-26-18-6-4-5-7-19(18)27-24/h4-11,25H,12H2,1-3H3,(H,26,27)(H,28,31)(H,29,32)
InChIKeyHAUIPWWZLSIELY-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.08
Rot. Bonds6

About 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide

4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide (PubChem CID 29410939) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
PubChem CID29410939
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)c1C
InChIInChI=1S/C24H23N5O3S/c1-13-20(15(3)30)14(2)25-21(13)23(32)29-28-22(31)17-10-8-16(9-11-17)12-33-24-26-18-6-4-5-7-19(18)27-24/h4-11,25H,12H2,1-3H3,(H,26,27)(H,28,31)(H,29,32)
InChIKeyHAUIPWWZLSIELY-UHFFFAOYSA-N
XLogP4.08
TPSA119.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide (CID 29410939) is 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide is CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)c1C.
What is the InChIKey of 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
The InChIKey is HAUIPWWZLSIELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-13-20(15(3)30)14(2)25-21(13)23(32)29-28-22(31)17-10-8-16(9-11-17)12-33-24-26-18-6-4-5-7-19(18)27-24/h4-11,25H,12H2,1-3H3,(H,26,27)(H,28,31)(H,29,32).
What are the key properties of 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide?
4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide has a molecular weight of 461.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 29410939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).