3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one

C28H32ClN3O3S — CID 123897932

IUPAC3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one
SMILESO=C(CC1CCCC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Cc3ncc(Cl)s3)cnc2c1
InChIInChI=1S/C28H32ClN3O3S/c29-26-16-30-27(36-26)15-25(34)23(12-18-6-2-1-3-7-18)32-17-31-22-14-20(10-11-21(22)28(32)35)24(33)13-19-8-4-5-9-19/h10-11,14,16-19,23H,1-9,12-13,15H2
InChIKeyKVDXBMAVQCVXBH-UHFFFAOYSA-N
MW526.10 g/mol
LogP6.59
Rot. Bonds9

About 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one

3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one (PubChem CID 123897932) has the molecular formula C28H32ClN3O3S and a molecular weight of 526.10 g/mol. Its IUPAC name is 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one
PubChem CID123897932
Molecular FormulaC28H32ClN3O3S
Molecular Weight526.10 g/mol
Exact Mass525.19
IUPAC Name3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one
SMILESO=C(CC1CCCC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Cc3ncc(Cl)s3)cnc2c1
InChIInChI=1S/C28H32ClN3O3S/c29-26-16-30-27(36-26)15-25(34)23(12-18-6-2-1-3-7-18)32-17-31-22-14-20(10-11-21(22)28(32)35)24(33)13-19-8-4-5-9-19/h10-11,14,16-19,23H,1-9,12-13,15H2
InChIKeyKVDXBMAVQCVXBH-UHFFFAOYSA-N
XLogP6.59
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(5-chloro-2-pyridinyl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopropylacetyl)quinazolin-4-one
CID 123824341
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-8-(trifluoromethyl)quinazolin-4-one
CID 123246191
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-(oxan-4-yl)-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123810344
7-(2-cyclopropylacetyl)-3-[4-(5-fluoro-2-pyridinyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]quinazolin-4-one
CID 123173973
3-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-6-fluoroquinazolin-4-one
CID 123598235
methyl 6-[4-cyclohexyl-3-(7-methylsulfonyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxylate
CID 123347575
6-[(3S)-4-cyclohexyl-3-(6-ethyl-4-oxoquinazolin-3-yl)-2-oxobutyl]pyridine-3-carboxamide
CID 123521465
methyl 6-[3-(6-chloro-8-methyl-4-oxoquinazolin-3-yl)-4-cyclohexyl-2-oxobutyl]pyridine-3-carboxylate
CID 123830747
3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
CID 123725788
(2S)-3-cyclohexyl-N-(5-methyl-1,3-thiazol-2-yl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 24745490
3-[1-[(5-carbamoyl-2-pyridinyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-cyclopropyl-4-oxoquinazoline-7-carboxamide
CID 57461531
N-(5-chloro-2-pyridinyl)-3-cyclohexyl-2-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)propanamide
CID 24744219

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one?
The IUPAC name of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one (CID 123897932) is 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one.
What is the SMILES notation for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one?
The canonical SMILES for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one is O=C(CC1CCCC1)c1ccc2c(=O)n(C(CC3CCCCC3)C(=O)Cc3ncc(Cl)s3)cnc2c1.
What is the InChIKey of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one?
The InChIKey is KVDXBMAVQCVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S/c29-26-16-30-27(36-26)15-25(34)23(12-18-6-2-1-3-7-18)32-17-31-22-14-20(10-11-21(22)28(32)35)24(33)13-19-8-4-5-9-19/h10-11,14,16-19,23H,1-9,12-13,15H2.
What are the key properties of 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one?
3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one has a molecular weight of 526.10 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-3-oxobutan-2-yl]-7-(2-cyclopentylacetyl)quinazolin-4-one is sourced from PubChem (CID 123897932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).