methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate

C17H22N2O4S — CID 9084221

IUPACmethyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCNC(=O)c2ccccc2C)CCS1
InChIInChI=1S/C17H22N2O4S/c1-12-5-3-4-6-13(12)16(21)18-8-7-15(20)19-9-10-24-14(11-19)17(22)23-2/h3-6,14H,7-11H2,1-2H3,(H,18,21)/t14-/m1/s1
InChIKeyWEYFGHHNIQMSEY-CQSZACIVSA-N
MW350.44 g/mol
LogP1.23
Rot. Bonds5

About methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate (PubChem CID 9084221) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate
PubChem CID9084221
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCNC(=O)c2ccccc2C)CCS1
InChIInChI=1S/C17H22N2O4S/c1-12-5-3-4-6-13(12)16(21)18-8-7-15(20)19-9-10-24-14(11-19)17(22)23-2/h3-6,14H,7-11H2,1-2H3,(H,18,21)/t14-/m1/s1
InChIKeyWEYFGHHNIQMSEY-CQSZACIVSA-N
XLogP1.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[3-[(3S)-3-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 52520619
N-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-oxopropyl]-2-methylbenzamide
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N-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
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N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 8967289
2-methoxy-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 24818354
N-[3-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
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2-methyl-N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 134012928
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-(2-methylphenyl)-4-oxobutanamide
CID 110626396
methyl (2S)-4-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]thiomorpholine-2-carboxylate
CID 9006325
2-methyl-N-[3-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate (CID 9084221) is methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)CCNC(=O)c2ccccc2C)CCS1.
What is the InChIKey of methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate?
The InChIKey is WEYFGHHNIQMSEY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12-5-3-4-6-13(12)16(21)18-8-7-15(20)19-9-10-24-14(11-19)17(22)23-2/h3-6,14H,7-11H2,1-2H3,(H,18,21)/t14-/m1/s1.
What are the key properties of methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9084221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).