2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide

C24H30ClN5O2S — CID 19587729

IUPAC2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
SMILESCc1nn(CCCn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)c(C)c1Cl
InChIInChI=1S/C24H30ClN5O2S/c1-16-22(25)17(2)30(28-16)14-8-13-29-23(32)19-11-6-7-12-20(19)27-24(29)33-15-21(31)26-18-9-4-3-5-10-18/h6-7,11-12,18H,3-5,8-10,13-15H2,1-2H3,(H,26,31)
InChIKeyXNVVLHYQLXZOLZ-UHFFFAOYSA-N
MW488.06 g/mol
LogP4.49
Rot. Bonds8

About 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide

2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide (PubChem CID 19587729) has the molecular formula C24H30ClN5O2S and a molecular weight of 488.06 g/mol. Its IUPAC name is 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
PubChem CID19587729
Molecular FormulaC24H30ClN5O2S
Molecular Weight488.06 g/mol
Exact Mass487.18
IUPAC Name2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
SMILESCc1nn(CCCn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)c(C)c1Cl
InChIInChI=1S/C24H30ClN5O2S/c1-16-22(25)17(2)30(28-16)14-8-13-29-23(32)19-11-6-7-12-20(19)27-24(29)33-15-21(31)26-18-9-4-3-5-10-18/h6-7,11-12,18H,3-5,8-10,13-15H2,1-2H3,(H,26,31)
InChIKeyXNVVLHYQLXZOLZ-UHFFFAOYSA-N
XLogP4.49
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.06
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
CID 8736897
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979979
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2216145
N-(cyclohexylcarbamoyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2627144
N-(cyclopentylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465795
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 1328524
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696328
N-(cyclohexylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 18083188
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide?
The IUPAC name of 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide (CID 19587729) is 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide.
What is the SMILES notation for 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide?
The canonical SMILES for 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide is Cc1nn(CCCn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)c(C)c1Cl.
What is the InChIKey of 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide?
The InChIKey is XNVVLHYQLXZOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2S/c1-16-22(25)17(2)30(28-16)14-8-13-29-23(32)19-11-6-7-12-20(19)27-24(29)33-15-21(31)26-18-9-4-3-5-10-18/h6-7,11-12,18H,3-5,8-10,13-15H2,1-2H3,(H,26,31).
What are the key properties of 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide?
2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide has a molecular weight of 488.06 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide is sourced from PubChem (CID 19587729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).