(3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide

C16H24N2O2S — CID 100652547

IUPAC(3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide
SMILESCC(C)(C)SCc1cccc(NC(=O)[C@@H]2COCCN2)c1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)21-11-12-5-4-6-13(9-12)18-15(19)14-10-20-8-7-17-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyVKBSSWCXANSYMI-AWEZNQCLSA-N
MW308.45 g/mol
LogP2.65
Rot. Bonds4

About (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide

(3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide (PubChem CID 100652547) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide
PubChem CID100652547
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide
SMILESCC(C)(C)SCc1cccc(NC(=O)[C@@H]2COCCN2)c1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)21-11-12-5-4-6-13(9-12)18-15(19)14-10-20-8-7-17-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyVKBSSWCXANSYMI-AWEZNQCLSA-N
XLogP2.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzylsulfinylmethyl)phenyl]morpholine-3-carboxamide
CID 119789843
N-(3-methylphenyl)morpholine-3-carboxamide;hydrochloride
CID 119670415
N-(3-ethylsulfanylphenyl)morpholine-3-carboxamide
CID 119787005
(3S)-N-[3-(trifluoromethyl)phenyl]morpholine-3-carboxamide
CID 129372263
N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]morpholine-3-carboxamide
CID 119754157
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]morpholine-3-carboxamide;dihydrochloride
CID 119899006
N-[3-(cyclopropanecarbonylamino)phenyl]morpholine-3-carboxamide;hydrochloride
CID 119710451
N-[3-(tert-butylsulfamoyl)phenyl]morpholine-3-carboxamide
CID 119688772
N-(3-carbamoylphenyl)morpholine-3-carboxamide;hydrochloride
CID 119687667
N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]morpholine-3-carboxamide
CID 119738923
N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]morpholine-3-carboxamide;hydrochloride
CID 119759666
N-(3-phenoxyphenyl)morpholine-3-carboxamide
CID 75422303

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide (CID 100652547) is (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide is CC(C)(C)SCc1cccc(NC(=O)[C@@H]2COCCN2)c1.
What is the InChIKey of (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide?
The InChIKey is VKBSSWCXANSYMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2,3)21-11-12-5-4-6-13(9-12)18-15(19)14-10-20-8-7-17-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide?
(3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(tert-butylsulfanylmethyl)phenyl]morpholine-3-carboxamide is sourced from PubChem (CID 100652547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).