2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide

C22H22ClN5OS — CID 122431661

IUPAC2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide
SMILESCCCc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C22H22ClN5OS/c1-2-4-16-15-7-6-14(22(29)26-10-3-5-20-24-11-12-25-20)13-17(15)28-21(27-16)18-8-9-19(23)30-18/h6-9,11-13H,2-5,10H2,1H3,(H,24,25)(H,26,29)
InChIKeyIBVDCJSLPIZGTA-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.05
Rot. Bonds8

About 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide

2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide (PubChem CID 122431661) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide
PubChem CID122431661
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide
SMILESCCCc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C22H22ClN5OS/c1-2-4-16-15-7-6-14(22(29)26-10-3-5-20-24-11-12-25-20)13-17(15)28-21(27-16)18-8-9-19(23)30-18/h6-9,11-13H,2-5,10H2,1H3,(H,24,25)(H,26,29)
InChIKeyIBVDCJSLPIZGTA-UHFFFAOYSA-N
XLogP5.05
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-[2-(5-methyl-1H-imidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 44526241
2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 11754261
6-(4-chlorophenyl)-3-[2-(1H-imidazol-1-ylmethyl)-6-quinolinyl]thieno[3,2-d]pyrimidin-4(3H)-one
CID 11993892
3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide
CID 44524104
4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide
CID 44524105
1-[(1R,3S)-3-[(5-chlorothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxamide
CID 127044546
N-[3-(1H-imidazol-1-yl)propyl]-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 2932156
N-(3-imidazol-1-ylpropyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4184826
4-(1H-Indol-5-ylamino)-thieno[3,2-d]pyrimidine-6-carboxylic acid propylamide
CID 44317156
N-[(1S)-7-(methylamino)-7-oxo-1-(5-quinolin-7-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
CID 90149109
3-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]quinoxaline-6-carboxamide
CID 118453994
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-thiophen-2-ylquinoxaline-6-carboxamide
CID 118454023

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide (CID 122431661) is 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide is CCCc1nc(-c2ccc(Cl)s2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide?
The InChIKey is IBVDCJSLPIZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-2-4-16-15-7-6-14(22(29)26-10-3-5-20-24-11-12-25-20)13-17(15)28-21(27-16)18-8-9-19(23)30-18/h6-9,11-13H,2-5,10H2,1H3,(H,24,25)(H,26,29).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propylquinazoline-7-carboxamide is sourced from PubChem (CID 122431661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).