(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C22H31N3O3S — CID 11939624

IUPAC(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O3S/c1-14-8-7-11-18(15(14)2)23-20(26)16(3)29-22-24-19-10-6-5-9-17(19)21(27)25(22)12-13-28-4/h5-6,9-10,14-16,18H,7-8,11-13H2,1-4H3,(H,23,26)/t14-,15+,16+,18-/m0/s1
InChIKeyDIUWOHYLAIZJAM-LHHMISFZSA-N
MW417.58 g/mol
LogP3.46
Rot. Bonds7

About (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 11939624) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID11939624
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCCn1c(S[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O3S/c1-14-8-7-11-18(15(14)2)23-20(26)16(3)29-22-24-19-10-6-5-9-17(19)21(27)25(22)12-13-28-4/h5-6,9-10,14-16,18H,7-8,11-13H2,1-4H3,(H,23,26)/t14-,15+,16+,18-/m0/s1
InChIKeyDIUWOHYLAIZJAM-LHHMISFZSA-N
XLogP3.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939625
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11920225
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 11941033
(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-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926043
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11939252
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 11925648
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 98491895
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 11939624) is (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COCCn1c(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,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is DIUWOHYLAIZJAM-LHHMISFZSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-14-8-7-11-18(15(14)2)23-20(26)16(3)29-22-24-19-10-6-5-9-17(19)21(27)25(22)12-13-28-4/h5-6,9-10,14-16,18H,7-8,11-13H2,1-4H3,(H,23,26)/t14-,15+,16+,18-/m0/s1.
What are the key properties of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 417.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 11939624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).