4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

C23H32N4O4S — CID 3238074

IUPAC4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1
InChIInChI=1S/C23H32N4O4S/c1-3-16(2)25-21(29)15-32-23-26-19-10-5-4-9-18(19)22(30)27(23)12-6-11-20(28)24-14-17-8-7-13-31-17/h4-5,9-10,16-17H,3,6-8,11-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyUNEGUTLUVDIJBI-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.48
Rot. Bonds11

About 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 3238074) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
PubChem CID3238074
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1
InChIInChI=1S/C23H32N4O4S/c1-3-16(2)25-21(29)15-32-23-26-19-10-5-4-9-18(19)22(30)27(23)12-6-11-20(28)24-14-17-8-7-13-31-17/h4-5,9-10,16-17H,3,6-8,11-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyUNEGUTLUVDIJBI-UHFFFAOYSA-N
XLogP2.48
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
N-(cyclohexylcarbamoyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2084944
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2434718
2-[(3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-methylacetamide
CID 2994561
3-(2-Methoxy-ethyl)-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3149114
3-Butyl-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3181413
3-(3-Methoxy-propyl)-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3181429
4-[2-[(cyanomethyl)thio]-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 3491527
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3872366
N-(benzylcarbamoyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4336595
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5003069
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 135455066

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (CID 3238074) is 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1.
What is the InChIKey of 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is UNEGUTLUVDIJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-3-16(2)25-21(29)15-32-23-26-19-10-5-4-9-18(19)22(30)27(23)12-6-11-20(28)24-14-17-8-7-13-31-17/h4-5,9-10,16-17H,3,6-8,11-15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 460.60 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 3238074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).