(3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide

C18H21FN2O3S2 — CID 96535699

IUPAC(3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide
SMILESCSc1ccc(NC(=O)N2CCOC[C@@H]2C[C@H](O)c2cccs2)cc1F
InChIInChI=1S/C18H21FN2O3S2/c1-25-16-5-4-12(9-14(16)19)20-18(23)21-6-7-24-11-13(21)10-15(22)17-3-2-8-26-17/h2-5,8-9,13,15,22H,6-7,10-11H2,1H3,(H,20,23)/t13-,15-/m0/s1
InChIKeySRMOPUOCHOXUAB-ZFWWWQNUSA-N
MW396.51 g/mol
LogP3.97
Rot. Bonds5

About (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide

(3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide (PubChem CID 96535699) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide
PubChem CID96535699
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC Name(3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide
SMILESCSc1ccc(NC(=O)N2CCOC[C@@H]2C[C@H](O)c2cccs2)cc1F
InChIInChI=1S/C18H21FN2O3S2/c1-25-16-5-4-12(9-14(16)19)20-18(23)21-6-7-24-11-13(21)10-15(22)17-3-2-8-26-17/h2-5,8-9,13,15,22H,6-7,10-11H2,1H3,(H,20,23)/t13-,15-/m0/s1
InChIKeySRMOPUOCHOXUAB-ZFWWWQNUSA-N
XLogP3.97
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 96535639
N-(4-hydroxycyclohexyl)-3-(2-hydroxy-2-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 71855344
(2S)-1-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]-2-phenylpropan-1-one
CID 122140829
N-(3-fluorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]morpholine-4-carboxamide
CID 71916804
[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 110011953
(3S)-N-(4-acetamido-3-methoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]morpholine-4-carboxamide
CID 97058385
(3R)-3-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)morpholine-4-carboxamide
CID 95867579
5-[(3-ethylmorpholine-4-carbonyl)amino]-2-fluorobenzoic acid
CID 61202010
(3S)-3-(2-methylpropyl)-N-phenylmorpholine-4-carboxamide
CID 95904890
(E)-3-(3-chlorophenyl)-1-[3-(2-hydroxy-2-thiophen-2-ylethyl)morpholin-4-yl]prop-2-en-1-one
CID 75535810
2-[4-[(2,4-difluorophenyl)methyl]morpholin-3-yl]-1-thiophen-2-ylethanol
CID 111976087
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-(2-methylpropyl)morpholine-4-carboxamide
CID 56794691

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide?
The IUPAC name of (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide (CID 96535699) is (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide?
The canonical SMILES for (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide is CSc1ccc(NC(=O)N2CCOC[C@@H]2C[C@H](O)c2cccs2)cc1F.
What is the InChIKey of (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide?
The InChIKey is SRMOPUOCHOXUAB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c1-25-16-5-4-12(9-14(16)19)20-18(23)21-6-7-24-11-13(21)10-15(22)17-3-2-8-26-17/h2-5,8-9,13,15,22H,6-7,10-11H2,1H3,(H,20,23)/t13-,15-/m0/s1.
What are the key properties of (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide?
(3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-fluoro-4-methylsulfanylphenyl)-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]morpholine-4-carboxamide is sourced from PubChem (CID 96535699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).