N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide

C23H21ClFN5O2S — CID 135768693

IUPACN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cnc(SC)n1-c1ccc(F)cc1
InChIInChI=1S/C23H21ClFN5O2S/c1-3-10-29(13-20-27-18-11-14(24)4-9-17(18)21(31)28-20)22(32)19-12-26-23(33-2)30(19)16-7-5-15(25)6-8-16/h4-9,11-12H,3,10,13H2,1-2H3,(H,27,28,31)
InChIKeyVAQIVTCNSSYZBO-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.68
Rot. Bonds7

About N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide (PubChem CID 135768693) has the molecular formula C23H21ClFN5O2S and a molecular weight of 485.97 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide
PubChem CID135768693
Molecular FormulaC23H21ClFN5O2S
Molecular Weight485.97 g/mol
Exact Mass485.11
IUPAC NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cnc(SC)n1-c1ccc(F)cc1
InChIInChI=1S/C23H21ClFN5O2S/c1-3-10-29(13-20-27-18-11-14(24)4-9-17(18)21(31)28-20)22(32)19-12-26-23(33-2)30(19)16-7-5-15(25)6-8-16/h4-9,11-12H,3,10,13H2,1-2H3,(H,27,28,31)
InChIKeyVAQIVTCNSSYZBO-UHFFFAOYSA-N
XLogP4.68
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 135848582
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethoxy-4-methyl-N-propylbenzamide
CID 135962428
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(3-fluorophenyl)-N-propylpyrazole-3-carboxamide
CID 135992669
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-methyl-N-propylfuran-2-carboxamide
CID 135904299
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethyl-N-propyl-1,2-oxazole-4-carboxamide
CID 135583708
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-methylphenoxy)-N-propylacetamide
CID 135875163
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-N-propylprop-2-enamide
CID 135579923
3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 135888519
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-fluorophenyl)propanamide
CID 135888041
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-(cyclopropanecarbonyl)-N-propylpiperidine-4-carboxamide
CID 135962386
N-ethyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78796401

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide?
The IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide (CID 135768693) is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide?
The canonical SMILES for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cnc(SC)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide?
The InChIKey is VAQIVTCNSSYZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2S/c1-3-10-29(13-20-27-18-11-14(24)4-9-17(18)21(31)28-20)22(32)19-12-26-23(33-2)30(19)16-7-5-15(25)6-8-16/h4-9,11-12H,3,10,13H2,1-2H3,(H,27,28,31).
What are the key properties of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide?
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide has a molecular weight of 485.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanyl-N-propylimidazole-4-carboxamide is sourced from PubChem (CID 135768693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).