(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide

C24H29N3O2S — CID 11925648

IUPAC(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)Sc1nc2cc3ccccc3cc2c(=O)n1C
InChIInChI=1S/C24H29N3O2S/c1-14-8-7-11-20(15(14)2)25-22(28)16(3)30-24-26-21-13-18-10-6-5-9-17(18)12-19(21)23(29)27(24)4/h5-6,9-10,12-16,20H,7-8,11H2,1-4H3,(H,25,28)/t14-,15-,16-,20+/m1/s1
InChIKeyFMVNAVWKWCQKLW-NLDJYOPPSA-N
MW423.58 g/mol
LogP4.51
Rot. Bonds4

About (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide (PubChem CID 11925648) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
PubChem CID11925648
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)Sc1nc2cc3ccccc3cc2c(=O)n1C
InChIInChI=1S/C24H29N3O2S/c1-14-8-7-11-20(15(14)2)25-22(28)16(3)30-24-26-21-13-18-10-6-5-9-17(18)12-19(21)23(29)27(24)4/h5-6,9-10,12-16,20H,7-8,11H2,1-4H3,(H,25,28)/t14-,15-,16-,20+/m1/s1
InChIKeyFMVNAVWKWCQKLW-NLDJYOPPSA-N
XLogP4.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(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)-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,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 11941033
(2R)-N-cyclohexyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674952
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 98491895
N-(2,3-dimethylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4828172
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 11915021
(2R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11926010
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11939252
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 11918299

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide (CID 11925648) is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)Sc1nc2cc3ccccc3cc2c(=O)n1C.
What is the InChIKey of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide?
The InChIKey is FMVNAVWKWCQKLW-NLDJYOPPSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-14-8-7-11-20(15(14)2)25-22(28)16(3)30-24-26-21-13-18-10-6-5-9-17(18)12-19(21)23(29)27(24)4/h5-6,9-10,12-16,20H,7-8,11H2,1-4H3,(H,25,28)/t14-,15-,16-,20+/m1/s1.
What are the key properties of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide?
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide has a molecular weight of 423.58 g/mol, XLogP of 4.51, 4 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-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 11925648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).