N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide

C17H23N3O2S — CID 119761439

IUPACN-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cc(C(=O)N2CCSCC2)ccc1NC(=O)C1CCNC1
InChIInChI=1S/C17H23N3O2S/c1-12-10-13(17(22)20-6-8-23-9-7-20)2-3-15(12)19-16(21)14-4-5-18-11-14/h2-3,10,14,18H,4-9,11H2,1H3,(H,19,21)
InChIKeyDXDFYSUEHBADOP-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.73
Rot. Bonds3

About N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide

N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 119761439) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID119761439
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cc(C(=O)N2CCSCC2)ccc1NC(=O)C1CCNC1
InChIInChI=1S/C17H23N3O2S/c1-12-10-13(17(22)20-6-8-23-9-7-20)2-3-15(12)19-16(21)14-4-5-18-11-14/h2-3,10,14,18H,4-9,11H2,1H3,(H,19,21)
InChIKeyDXDFYSUEHBADOP-UHFFFAOYSA-N
XLogP1.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119759921
N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]piperidine-3-carboxamide
CID 119310578
2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975715
N-(4-carbamoyl-2-methylphenyl)pyrrolidine-3-carboxamide
CID 63007219
(3S)-N-[5-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-carboxamide
CID 124889380
(4-hydrazinyl-3-methylphenyl)-thiomorpholin-4-ylmethanone
CID 63211977
2-(methylamino)-N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]acetamide;hydrochloride
CID 119761416
(2R)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 154915135
[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 71858060
N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119715831
(3R)-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 94915623
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]piperidine-3-carboxamide
CID 119286388

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide (CID 119761439) is N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide is Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)C1CCNC1.
What is the InChIKey of N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is DXDFYSUEHBADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12-10-13(17(22)20-6-8-23-9-7-20)2-3-15(12)19-16(21)14-4-5-18-11-14/h2-3,10,14,18H,4-9,11H2,1H3,(H,19,21).
What are the key properties of N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide?
N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 119761439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).