3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid

C19H26N4O3S — CID 154908373

IUPAC3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid
SMILESCc1cccc(-c2nc(CNC(=O)N3CCC(N(C)C)C3)cs2)c1.O=CO
InChIInChI=1S/C18H24N4OS.CH2O2/c1-13-5-4-6-14(9-13)17-20-15(12-24-17)10-19-18(23)22-8-7-16(11-22)21(2)3;2-1-3/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,19,23);1H,(H,2,3)
InChIKeyAHHLRKAEAPIEAE-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.66
Rot. Bonds4

About 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid

3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid (PubChem CID 154908373) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid.

Molecular Properties

Compound Name3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid
PubChem CID154908373
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid
SMILESCc1cccc(-c2nc(CNC(=O)N3CCC(N(C)C)C3)cs2)c1.O=CO
InChIInChI=1S/C18H24N4OS.CH2O2/c1-13-5-4-6-14(9-13)17-20-15(12-24-17)10-19-18(23)22-8-7-16(11-22)21(2)3;2-1-3/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,19,23);1H,(H,2,3)
InChIKeyAHHLRKAEAPIEAE-UHFFFAOYSA-N
XLogP2.66
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(dimethylamino)methyl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 99627252
(3R,5R)-3,5-dimethyl-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]adamantane-1-carboxamide
CID 98335894
N-cyclopropyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17438306
1,1-dimethyl-3-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethyl]urea
CID 110317337
N,N-diethyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 78809222
N-methyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119554455
2-[cyclopropyl-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 122067262
methyl 2-[methyl-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 119040994
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 110333425
(3R)-N-(1-benzothiophen-2-ylmethyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 125129924
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;dihydrochloride
CID 119580568
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24647124

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid?
The IUPAC name of 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid (CID 154908373) is 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid.
What is the SMILES notation for 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid?
The canonical SMILES for 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid is Cc1cccc(-c2nc(CNC(=O)N3CCC(N(C)C)C3)cs2)c1.O=CO.
What is the InChIKey of 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid?
The InChIKey is AHHLRKAEAPIEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.CH2O2/c1-13-5-4-6-14(9-13)17-20-15(12-24-17)10-19-18(23)22-8-7-16(11-22)21(2)3;2-1-3/h4-6,9,12,16H,7-8,10-11H2,1-3H3,(H,19,23);1H,(H,2,3).
What are the key properties of 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid?
3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid has a molecular weight of 390.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-1-carboxamide;formic acid is sourced from PubChem (CID 154908373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).