(3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide

C15H20N4OS — CID 97328470

IUPAC(3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide
SMILESCS[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@H]1N(C)C
InChIInChI=1S/C15H20N4OS/c1-18(2)13-9-19(10-14(13)21-3)15(20)17-12-6-4-5-11(7-12)8-16/h4-7,13-14H,9-10H2,1-3H3,(H,17,20)/t13-,14-/m1/s1
InChIKeyMKRYKPCCNDCBFH-ZIAGYGMSSA-N
MW304.42 g/mol
LogP2.07
Rot. Bonds3

About (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide

(3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide (PubChem CID 97328470) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide
PubChem CID97328470
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide
SMILESCS[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@H]1N(C)C
InChIInChI=1S/C15H20N4OS/c1-18(2)13-9-19(10-14(13)21-3)15(20)17-12-6-4-5-11(7-12)8-16/h4-7,13-14H,9-10H2,1-3H3,(H,17,20)/t13-,14-/m1/s1
InChIKeyMKRYKPCCNDCBFH-ZIAGYGMSSA-N
XLogP2.07
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 63872709
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N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 56900491
N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 123772009
N-(3-cyanophenyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
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(3S)-N-(3-cyanophenyl)-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
CID 95783482
N-(3-cyanophenyl)-4-[methyl(pyridazin-3-yl)amino]piperidine-1-carboxamide
CID 84599104
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
N-(3-cyanophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63164005
N-(3-cyanophenyl)-2-[methyl-(3-methylsulfanylcyclopentyl)amino]acetamide
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N-(3-cyanophenyl)-2-[methyl-[(1R,3R)-3-methylsulfanylcyclopentyl]amino]acetamide
CID 99107009
N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113109998

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide (CID 97328470) is (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide is CS[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@H]1N(C)C.
What is the InChIKey of (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide?
The InChIKey is MKRYKPCCNDCBFH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-18(2)13-9-19(10-14(13)21-3)15(20)17-12-6-4-5-11(7-12)8-16/h4-7,13-14H,9-10H2,1-3H3,(H,17,20)/t13-,14-/m1/s1.
What are the key properties of (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide?
(3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 97328470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).