N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H24FN5O3S — CID 55461538

IUPACN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)NC(c3ccc(F)cc3)c3nccn3C)ccc2c1=O
InChIInChI=1S/C24H24FN5O3S/c1-29-12-10-26-21(29)20(15-4-7-17(25)8-5-15)28-22(31)16-6-9-18-19(14-16)27-24(34)30(23(18)32)11-3-13-33-2/h4-10,12,14,20H,3,11,13H2,1-2H3,(H,27,34)(H,28,31)
InChIKeyNCNKZESNYOHVCW-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.49
Rot. Bonds8

About N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55461538) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55461538
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC NameN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)NC(c3ccc(F)cc3)c3nccn3C)ccc2c1=O
InChIInChI=1S/C24H24FN5O3S/c1-29-12-10-26-21(29)20(15-4-7-17(25)8-5-15)28-22(31)16-6-9-18-19(14-16)27-24(34)30(23(18)32)11-3-13-33-2/h4-10,12,14,20H,3,11,13H2,1-2H3,(H,27,34)(H,28,31)
InChIKeyNCNKZESNYOHVCW-UHFFFAOYSA-N
XLogP3.49
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55462249
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55457792
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 45353199
N-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55474853
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide
CID 55452675
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 46516165
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzamide
CID 25367440
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 25388837
3-(3-methoxypropyl)-N-[2-(2-methylimidazol-1-yl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 154774483
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
CID 94055737
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26078376
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 42921444

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55461538) is N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)NC(c3ccc(F)cc3)c3nccn3C)ccc2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is NCNKZESNYOHVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-29-12-10-26-21(29)20(15-4-7-17(25)8-5-15)28-22(31)16-6-9-18-19(14-16)27-24(34)30(23(18)32)11-3-13-33-2/h4-10,12,14,20H,3,11,13H2,1-2H3,(H,27,34)(H,28,31).
What are the key properties of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55461538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).