methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate

C17H19N3O3S — CID 42891704

IUPACmethyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCCN2c2nccs2)c1
InChIInChI=1S/C17H19N3O3S/c1-11-5-6-12(16(22)23-2)10-13(11)19-15(21)14-4-3-8-20(14)17-18-7-9-24-17/h5-7,9-10,14H,3-4,8H2,1-2H3,(H,19,21)
InChIKeyKQIIKFKPLJXESL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.85
Rot. Bonds4

About methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate

methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 42891704) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID42891704
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2CCCN2c2nccs2)c1
InChIInChI=1S/C17H19N3O3S/c1-11-5-6-12(16(22)23-2)10-13(11)19-15(21)14-4-3-8-20(14)17-18-7-9-24-17/h5-7,9-10,14H,3-4,8H2,1-2H3,(H,19,21)
InChIKeyKQIIKFKPLJXESL-UHFFFAOYSA-N
XLogP2.85
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2S)-N-(5-methyl-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51936972
N-[5-(2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 155950021
methyl 4-methyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 43049681
(2R)-N-(4-pyrimidin-2-yloxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95761691
(2R)-N-[5-(dimethylamino)-2-pyridinyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95620247
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanone
CID 112846033
(2R)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 94829105
2-[4-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]phenyl]ethyl carbamate
CID 174952449
(2S)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95342420
methyl 4-methyl-3-[[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43935014
N-[3-(1-ethyltetrazol-5-yl)phenyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136526924
(2S)-N-[(2R)-2-hydroxy-2-phenylpropyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 97019874

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate (CID 42891704) is methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C2CCCN2c2nccs2)c1.
What is the InChIKey of methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is KQIIKFKPLJXESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11-5-6-12(16(22)23-2)10-13(11)19-15(21)14-4-3-8-20(14)17-18-7-9-24-17/h5-7,9-10,14H,3-4,8H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 345.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[1-(1,3-thiazol-2-yl)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 42891704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).