N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H30N4O3S — CID 7713138

IUPACN-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C21H30N4O3S/c1-14(2)9-11-22-20(28)24-18(26)13-29-21-23-17-8-6-5-7-16(17)19(27)25(21)12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H2,22,24,26,28)
InChIKeyHOPBSOSLEMUGOR-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.41
Rot. Bonds9

About N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 7713138) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID7713138
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C
InChIInChI=1S/C21H30N4O3S/c1-14(2)9-11-22-20(28)24-18(26)13-29-21-23-17-8-6-5-7-16(17)19(27)25(21)12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H2,22,24,26,28)
InChIKeyHOPBSOSLEMUGOR-UHFFFAOYSA-N
XLogP3.41
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopentylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465795
N-(ethylcarbamoyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4014846
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
1-methyl-N-[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]pyrrole-2-carboxamide
CID 7465780
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2502347
N-[4-(dimethylamino)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713160
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 4813998
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4963856
N-(3-methylbutylcarbamoyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7144886

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 7713138) is N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C)CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C.
What is the InChIKey of N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is HOPBSOSLEMUGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-14(2)9-11-22-20(28)24-18(26)13-29-21-23-17-8-6-5-7-16(17)19(27)25(21)12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H2,22,24,26,28).
What are the key properties of N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 418.56 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 7713138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).