N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C21H21N5O2S — CID 24549102

IUPACN-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCCn1c(CNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)nc2ccccc21
InChIInChI=1S/C21H21N5O2S/c1-2-25-17-10-6-5-9-16(17)23-18(25)13-22-19(27)11-12-26-20(28)14-7-3-4-8-15(14)24-21(26)29/h3-10H,2,11-13H2,1H3,(H,22,27)(H,24,29)
InChIKeyCRKVNODNRMLLJT-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.14
Rot. Bonds6

About N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 24549102) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID24549102
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCCn1c(CNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)nc2ccccc21
InChIInChI=1S/C21H21N5O2S/c1-2-25-17-10-6-5-9-16(17)23-18(25)13-22-19(27)11-12-26-20(28)14-7-3-4-8-15(14)24-21(26)29/h3-10H,2,11-13H2,1H3,(H,22,27)(H,24,29)
InChIKeyCRKVNODNRMLLJT-UHFFFAOYSA-N
XLogP3.14
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 56578504
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18098065
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide
CID 24549090
N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
CID 16968866
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18121498
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 18142627
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(2H-indazol-3-yl)acetamide
CID 49373016
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 24549102) is N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is CCn1c(CNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)nc2ccccc21.
What is the InChIKey of N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is CRKVNODNRMLLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-2-25-17-10-6-5-9-16(17)23-18(25)13-22-19(27)11-12-26-20(28)14-7-3-4-8-15(14)24-21(26)29/h3-10H,2,11-13H2,1H3,(H,22,27)(H,24,29).
What are the key properties of N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 407.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 24549102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).