N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C25H30N4O3S — CID 55480951

IUPACN-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCCCCC4)cc3)ccc2c1=O
InChIInChI=1S/C25H30N4O3S/c1-32-16-6-15-29-24(31)21-12-7-18(17-22(21)27-25(29)33)23(30)26-19-8-10-20(11-9-19)28-13-4-2-3-5-14-28/h7-12,17H,2-6,13-16H2,1H3,(H,26,30)(H,27,33)
InChIKeyICODYWCSZAMKET-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.73
Rot. Bonds7

About N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55480951) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55480951
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCCCCC4)cc3)ccc2c1=O
InChIInChI=1S/C25H30N4O3S/c1-32-16-6-15-29-24(31)21-12-7-18(17-22(21)27-25(29)33)23(30)26-19-8-10-20(11-9-19)28-13-4-2-3-5-14-28/h7-12,17H,2-6,13-16H2,1H3,(H,26,30)(H,27,33)
InChIKeyICODYWCSZAMKET-UHFFFAOYSA-N
XLogP4.73
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480697
3-ethyl-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1H-quinazoline-7-carboxamide
CID 55810948
3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55523138
3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60555865
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
N-(4-bromo-2-methylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46643703
N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55519539
N-(3,4-dimethoxyphenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814
4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245447
N-(3-fluoro-4-imidazol-1-ylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55955786

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55480951) is N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(N4CCCCCC4)cc3)ccc2c1=O.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ICODYWCSZAMKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-32-16-6-15-29-24(31)21-12-7-18(17-22(21)27-25(29)33)23(30)26-19-8-10-20(11-9-19)28-13-4-2-3-5-14-28/h7-12,17H,2-6,13-16H2,1H3,(H,26,30)(H,27,33).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55480951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).