N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide

C20H28N2O2S — CID 154875310

IUPACN-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide
SMILESC=CC(=O)NC1CCC(N(C)C(=O)C(C)Sc2ccc(C)cc2)CC1
InChIInChI=1S/C20H28N2O2S/c1-5-19(23)21-16-8-10-17(11-9-16)22(4)20(24)15(3)25-18-12-6-14(2)7-13-18/h5-7,12-13,15-17H,1,8-11H2,2-4H3,(H,21,23)
InChIKeyOGLVKFUICVWOCT-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.55
Rot. Bonds6

About N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide

N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide (PubChem CID 154875310) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide.

Molecular Properties

Compound NameN-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide
PubChem CID154875310
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC NameN-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide
SMILESC=CC(=O)NC1CCC(N(C)C(=O)C(C)Sc2ccc(C)cc2)CC1
InChIInChI=1S/C20H28N2O2S/c1-5-19(23)21-16-8-10-17(11-9-16)22(4)20(24)15(3)25-18-12-6-14(2)7-13-18/h5-7,12-13,15-17H,1,8-11H2,2-4H3,(H,21,23)
InChIKeyOGLVKFUICVWOCT-UHFFFAOYSA-N
XLogP3.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 132760057
(2S)-N-(4-aminocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 170897786
2-(4-acetamidophenyl)sulfanyl-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119443070
2-(4-methylphenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide
CID 82177014
2-(4-acetamidophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylpropanamide
CID 119552617
(2R)-2-(4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 883001
2-(4-aminophenyl)sulfanyl-N-cyclopropylpropanamide
CID 19317735
N-cyclopropyl-2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzamide
CID 29353062
N-(3-aminocyclobutyl)-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 166261418
1-cyclopentyl-3-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]amino]thiourea
CID 9428877
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
N-cyclopropyl-3-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzamide
CID 26110887

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide?
The IUPAC name of N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide (CID 154875310) is N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide.
What is the SMILES notation for N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide?
The canonical SMILES for N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide is C=CC(=O)NC1CCC(N(C)C(=O)C(C)Sc2ccc(C)cc2)CC1.
What is the InChIKey of N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide?
The InChIKey is OGLVKFUICVWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-5-19(23)21-16-8-10-17(11-9-16)22(4)20(24)15(3)25-18-12-6-14(2)7-13-18/h5-7,12-13,15-17H,1,8-11H2,2-4H3,(H,21,23).
What are the key properties of N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide?
N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide has a molecular weight of 360.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylphenyl)sulfanyl-N-[4-(prop-2-enoylamino)cyclohexyl]propanamide is sourced from PubChem (CID 154875310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).