N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide

C25H31N3O4S — CID 90455020

IUPACN-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide
SMILESCCn1c(=O)c2cc(NC(=O)CC(C)CCOc3ccc(SC)cc3)ccc2n(CC)c1=O
InChIInChI=1S/C25H31N3O4S/c1-5-27-22-12-7-18(16-21(22)24(30)28(6-2)25(27)31)26-23(29)15-17(3)13-14-32-19-8-10-20(33-4)11-9-19/h7-12,16-17H,5-6,13-15H2,1-4H3,(H,26,29)
InChIKeyCECBXAQWGWCZPU-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.36
Rot. Bonds10

About N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide

N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide (PubChem CID 90455020) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide.

Molecular Properties

Compound NameN-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide
PubChem CID90455020
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide
SMILESCCn1c(=O)c2cc(NC(=O)CC(C)CCOc3ccc(SC)cc3)ccc2n(CC)c1=O
InChIInChI=1S/C25H31N3O4S/c1-5-27-22-12-7-18(16-21(22)24(30)28(6-2)25(27)31)26-23(29)15-17(3)13-14-32-19-8-10-20(33-4)11-9-19/h7-12,16-17H,5-6,13-15H2,1-4H3,(H,26,29)
InChIKeyCECBXAQWGWCZPU-UHFFFAOYSA-N
XLogP4.36
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-phenylbutanamide
CID 118658550
N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
CID 90454950
(E)-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)but-2-enamide
CID 118658180
N-(3-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3-methylpentanediamide
CID 86729719
N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide
CID 118658743
N-(9-ethylcarbazol-3-yl)-N'-(2-methoxyethyl)-3-methylpentanediamide
CID 5018445
N-(9-ethylcarbazol-3-yl)-4-propoxybenzamide
CID 17163838
N-(9-ethylcarbazol-3-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 21167732
N'-(9-ethylcarbazol-3-yl)-N-[4-(2-phenylethoxy)phenyl]butanediamide
CID 51362577
methyl 1,3-diethyl-2,4-dioxoquinazoline-6-carboxylate
CID 118658750
N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 2984604
N-(9-ethylcarbazol-3-yl)-3-methyl-N'-[(5-methylfuran-2-yl)methyl]pentanediamide
CID 4269823

Frequently Asked Questions

What is the IUPAC name of N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide?
The IUPAC name of N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide (CID 90455020) is N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide.
What is the SMILES notation for N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide?
The canonical SMILES for N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide is CCn1c(=O)c2cc(NC(=O)CC(C)CCOc3ccc(SC)cc3)ccc2n(CC)c1=O.
What is the InChIKey of N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide?
The InChIKey is CECBXAQWGWCZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-5-27-22-12-7-18(16-21(22)24(30)28(6-2)25(27)31)26-23(29)15-17(3)13-14-32-19-8-10-20(33-4)11-9-19/h7-12,16-17H,5-6,13-15H2,1-4H3,(H,26,29).
What are the key properties of N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide?
N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide has a molecular weight of 469.61 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide is sourced from PubChem (CID 90455020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).