(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide

C18H21N3O2S — CID 95336171

IUPAC(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)s1
InChIInChI=1S/C18H21N3O2S/c1-13-9-10-15(24-13)12-19-17(22)16-8-5-11-21(16)18(23)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyMQXNNXYSBMWRKT-INIZCTEOSA-N
MW343.45 g/mol
LogP3.37
Rot. Bonds4

About (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide

(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide (PubChem CID 95336171) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
PubChem CID95336171
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)s1
InChIInChI=1S/C18H21N3O2S/c1-13-9-10-15(24-13)12-19-17(22)16-8-5-11-21(16)18(23)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyMQXNNXYSBMWRKT-INIZCTEOSA-N
XLogP3.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-N-[(2-methylfuran-3-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 95339596
(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922682
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814318
(2S)-1-N-phenyl-2-N-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 95347813
(2R)-1-N-(4-fluorophenyl)-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1468558
2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586847
(2S)-2-N-[(2R)-butan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1432975
(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602013
(2R)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602011
(2R)-2-N-benzyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 1441944
(2S)-2-N-cyclopentyl-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1468810
(2R)-1-N-(3-methoxyphenyl)-2-N-(thiophen-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1433469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide (CID 95336171) is (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide is Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)Nc2ccccc2)s1.
What is the InChIKey of (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide?
The InChIKey is MQXNNXYSBMWRKT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-9-10-15(24-13)12-19-17(22)16-8-5-11-21(16)18(23)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3,(H,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide?
(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 95336171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).