N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

C21H29N3O2S — CID 11939265

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C21H29N3O2S/c1-4-12-24-20(26)16-9-5-6-10-18(16)23-21(24)27-13-19(25)22-17-11-7-8-14(2)15(17)3/h5-6,9-10,14-15,17H,4,7-8,11-13H2,1-3H3,(H,22,25)/t14-,15+,17+/m1/s1
InChIKeyRDLINMMYNXNUSH-VYDXJSESSA-N
MW387.55 g/mol
LogP3.84
Rot. Bonds6

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (PubChem CID 11939265) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
PubChem CID11939265
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C21H29N3O2S/c1-4-12-24-20(26)16-9-5-6-10-18(16)23-21(24)27-13-19(25)22-17-11-7-8-14(2)15(17)3/h5-6,9-10,14-15,17H,4,7-8,11-13H2,1-3H3,(H,22,25)/t14-,15+,17+/m1/s1
InChIKeyRDLINMMYNXNUSH-VYDXJSESSA-N
XLogP3.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide with MolForge

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11920225
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11905581
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981
methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 11934463
N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3932830
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4283947
2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7465789
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696328
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98306122
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
methyl 2-[2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868996

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide (CID 11939265) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is RDLINMMYNXNUSH-VYDXJSESSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-12-24-20(26)16-9-5-6-10-18(16)23-21(24)27-13-19(25)22-17-11-7-8-14(2)15(17)3/h5-6,9-10,14-15,17H,4,7-8,11-13H2,1-3H3,(H,22,25)/t14-,15+,17+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 387.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 11939265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).