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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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).