4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide

C27H29N3O2S — CID 24555681

IUPAC4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)CCCn2cnc3c(C)cccc3c2=O)s1
InChIInChI=1S/C27H29N3O2S/c1-20-8-6-11-24-26(20)28-19-30(27(24)32)16-7-12-25(31)29(18-23-14-13-21(2)33-23)17-15-22-9-4-3-5-10-22/h3-6,8-11,13-14,19H,7,12,15-18H2,1-2H3
InChIKeyUVOQRELEBCLMFL-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.13
Rot. Bonds9

About 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide

4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide (PubChem CID 24555681) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide
PubChem CID24555681
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)CCCn2cnc3c(C)cccc3c2=O)s1
InChIInChI=1S/C27H29N3O2S/c1-20-8-6-11-24-26(20)28-19-30(27(24)32)16-7-12-25(31)29(18-23-14-13-21(2)33-23)17-15-22-9-4-3-5-10-22/h3-6,8-11,13-14,19H,7,12,15-18H2,1-2H3
InChIKeyUVOQRELEBCLMFL-UHFFFAOYSA-N
XLogP5.13
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide with MolForge

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Related Compounds

N-benzyl-N-ethyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 27147978
N-(3-amino-3-oxopropyl)-N-benzyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 134016250
N-(2-aminoethyl)-2-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-phenylethyl)acetamide
CID 120884912
N-benzyl-N-methyl-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 26004666
N-[(5-methylthiophen-2-yl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenylethyl)butanamide
CID 55390613
N-[(2-methoxyphenyl)methyl]-4-(8-methyl-4-oxoquinazolin-3-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 24555447
4-(8-methyl-4-oxoquinazolin-3-yl)butanoate
CID 9167242
2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl-propylamino]acetic acid
CID 119204774
4-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)pentanamide;hydrochloride
CID 120559324
4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid
CID 119137222
N-methyl-4-(8-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 31949527
N-[3-[4-(dimethylamino)phenyl]propyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 55619017

Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide (CID 24555681) is 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide is Cc1ccc(CN(CCc2ccccc2)C(=O)CCCn2cnc3c(C)cccc3c2=O)s1.
What is the InChIKey of 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide?
The InChIKey is UVOQRELEBCLMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-20-8-6-11-24-26(20)28-19-30(27(24)32)16-7-12-25(31)29(18-23-14-13-21(2)33-23)17-15-22-9-4-3-5-10-22/h3-6,8-11,13-14,19H,7,12,15-18H2,1-2H3.
What are the key properties of 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide?
4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide has a molecular weight of 459.62 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 24555681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).