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

C25H34N4O4S — CID 3243062

IUPAC4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESO=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C25H34N4O4S/c30-22(26-16-19-10-7-15-33-19)13-6-14-29-24(32)20-11-4-5-12-21(20)28-25(29)34-17-23(31)27-18-8-2-1-3-9-18/h4-5,11-12,18-19H,1-3,6-10,13-17H2,(H,26,30)(H,27,31)
InChIKeyNAQUQQOGVLCDQX-UHFFFAOYSA-N
MW486.64 g/mol
LogP3.01
Rot. Bonds10

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

4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 3243062) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
PubChem CID3243062
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC Name4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESO=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NCC1CCCO1
InChIInChI=1S/C25H34N4O4S/c30-22(26-16-19-10-7-15-33-19)13-6-14-29-24(32)20-11-4-5-12-21(20)28-25(29)34-17-23(31)27-18-8-2-1-3-9-18/h4-5,11-12,18-19H,1-3,6-10,13-17H2,(H,26,30)(H,27,31)
InChIKeyNAQUQQOGVLCDQX-UHFFFAOYSA-N
XLogP3.01
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide with MolForge

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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
4-(((3-allyl-4-oxo-3,4-dihydroquinazolin-2-yl)thio)methyl)-N-(2-hydroxyethyl)benzamide
CID 1632793

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (CID 3243062) is 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is O=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NCC1CCCO1.
What is the InChIKey of 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is NAQUQQOGVLCDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c30-22(26-16-19-10-7-15-33-19)13-6-14-29-24(32)20-11-4-5-12-21(20)28-25(29)34-17-23(31)27-18-8-2-1-3-9-18/h4-5,11-12,18-19H,1-3,6-10,13-17H2,(H,26,30)(H,27,31).
What are the key properties of 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 486.64 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 3243062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).