(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

C22H29N3O2S — CID 11941033

IUPAC(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H29N3O2S/c1-5-13-25-21(27)17-10-6-7-11-19(17)24-22(25)28-16(4)20(26)23-18-12-8-9-14(2)15(18)3/h5-7,10-11,14-16,18H,1,8-9,12-13H2,2-4H3,(H,23,26)/t14-,15-,16-,18+/m1/s1
InChIKeyNPKDKZHXVHSZMK-KONPQCLYSA-N
MW399.56 g/mol
LogP4.00
Rot. Bonds6

About (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 11941033) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
PubChem CID11941033
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(S[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H29N3O2S/c1-5-13-25-21(27)17-10-6-7-11-19(17)24-22(25)28-16(4)20(26)23-18-12-8-9-14(2)15(18)3/h5-7,10-11,14-16,18H,1,8-9,12-13H2,2-4H3,(H,23,26)/t14-,15-,16-,18+/m1/s1
InChIKeyNPKDKZHXVHSZMK-KONPQCLYSA-N
XLogP4.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939624
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939625
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926043
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926045
(2R)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9407484
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11939252
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 11925648

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide (CID 11941033) is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nc2ccccc2c1=O.
What is the InChIKey of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is NPKDKZHXVHSZMK-KONPQCLYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-5-13-25-21(27)17-10-6-7-11-19(17)24-22(25)28-16(4)20(26)23-18-12-8-9-14(2)15(18)3/h5-7,10-11,14-16,18H,1,8-9,12-13H2,2-4H3,(H,23,26)/t14-,15-,16-,18+/m1/s1.
What are the key properties of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide?
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 399.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 11941033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).