N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C21H17N7O2S — CID 46665746

IUPACN-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nc4ccccc4[nH]3)nnc12
InChIInChI=1S/C21H17N7O2S/c1-2-11-27-18(30)13-7-3-6-10-16(13)28-20(27)25-26-21(28)31-12-17(29)24-19-22-14-8-4-5-9-15(14)23-19/h2-10H,1,11-12H2,(H2,22,23,24,29)
InChIKeyKADQMNZUEKKFLB-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.84
Rot. Bonds6

About N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 46665746) has the molecular formula C21H17N7O2S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID46665746
Molecular FormulaC21H17N7O2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC NameN-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESC=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nc4ccccc4[nH]3)nnc12
InChIInChI=1S/C21H17N7O2S/c1-2-11-27-18(30)13-7-3-6-10-16(13)28-20(27)25-26-21(28)31-12-17(29)24-19-22-14-8-4-5-9-15(14)23-19/h2-10H,1,11-12H2,(H2,22,23,24,29)
InChIKeyKADQMNZUEKKFLB-UHFFFAOYSA-N
XLogP2.84
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 55590602
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile
CID 135788651
N-(2-bromophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705443
N-(4-cyanophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700803
N-(3,5-dimethylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705431
N-(4-tert-butylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2428311
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2119663
2,2-dimethyl-N-[4-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 24647266
N-cyclopropyl-2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
CID 2483025
N-hexyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40681273
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
CID 2412870

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 46665746) is N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nc4ccccc4[nH]3)nnc12.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is KADQMNZUEKKFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2S/c1-2-11-27-18(30)13-7-3-6-10-16(13)28-20(27)25-26-21(28)31-12-17(29)24-19-22-14-8-4-5-9-15(14)23-19/h2-10H,1,11-12H2,(H2,22,23,24,29).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 431.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 46665746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).