2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide

C21H30N2O2S2 — CID 86935280

IUPAC2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide
SMILESCC(CSc1ccccc1)C(=O)NC1CCC(C(=O)N2CCSCC2)CC1
InChIInChI=1S/C21H30N2O2S2/c1-16(15-27-19-5-3-2-4-6-19)20(24)22-18-9-7-17(8-10-18)21(25)23-11-13-26-14-12-23/h2-6,16-18H,7-15H2,1H3,(H,22,24)
InChIKeyILAXBHXOKXGVKB-UHFFFAOYSA-N
MW406.62 g/mol
LogP3.67
Rot. Bonds6

About 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide

2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide (PubChem CID 86935280) has the molecular formula C21H30N2O2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide
PubChem CID86935280
Molecular FormulaC21H30N2O2S2
Molecular Weight406.62 g/mol
Exact Mass406.17
IUPAC Name2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide
SMILESCC(CSc1ccccc1)C(=O)NC1CCC(C(=O)N2CCSCC2)CC1
InChIInChI=1S/C21H30N2O2S2/c1-16(15-27-19-5-3-2-4-6-19)20(24)22-18-9-7-17(8-10-18)21(25)23-11-13-26-14-12-23/h2-6,16-18H,7-15H2,1H3,(H,22,24)
InChIKeyILAXBHXOKXGVKB-UHFFFAOYSA-N
XLogP3.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxycyclohexyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111113203
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
CID 86933647
N-cyclopentyl-2-[4-(2-methyl-3-phenylsulfanylpropanoyl)piperazin-1-yl]propanamide
CID 86935347
cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120678506
2-amino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-phenylacetamide;hydrochloride
CID 119278567
cyclopropyl-[4-(2-phenylpropylamino)piperidin-1-yl]methanone
CID 43434778
3-amino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-phenylpropanamide;hydrochloride
CID 119949354
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone
CID 95292483
N-[1-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46540029
(2S)-1-[(3S)-3-aminopiperidin-1-yl]-2-methyl-3-phenylsulfanylpropan-1-one
CID 124594002
N-[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(cyclopropylamino)-2-oxoethyl]benzamide
CID 46020351

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide?
The IUPAC name of 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide (CID 86935280) is 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide.
What is the SMILES notation for 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide?
The canonical SMILES for 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide is CC(CSc1ccccc1)C(=O)NC1CCC(C(=O)N2CCSCC2)CC1.
What is the InChIKey of 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide?
The InChIKey is ILAXBHXOKXGVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S2/c1-16(15-27-19-5-3-2-4-6-19)20(24)22-18-9-7-17(8-10-18)21(25)23-11-13-26-14-12-23/h2-6,16-18H,7-15H2,1H3,(H,22,24).
What are the key properties of 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide?
2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide has a molecular weight of 406.62 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide is sourced from PubChem (CID 86935280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).