methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate

C16H17N3O3S — CID 57496019

IUPACmethyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C(=O)N2CCCC2c2nc(C)cs2)c1
InChIInChI=1S/C16H17N3O3S/c1-10-9-23-14(18-10)13-4-3-7-19(13)15(20)12-8-11(5-6-17-12)16(21)22-2/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyKONFFTDCLCGPGO-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.61
Rot. Bonds3

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

methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate (PubChem CID 57496019) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate
PubChem CID57496019
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C(=O)N2CCCC2c2nc(C)cs2)c1
InChIInChI=1S/C16H17N3O3S/c1-10-9-23-14(18-10)13-4-3-7-19(13)15(20)12-8-11(5-6-17-12)16(21)22-2/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyKONFFTDCLCGPGO-UHFFFAOYSA-N
XLogP2.61
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxamide
CID 68671050
methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate
CID 57496018
methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
CID 57496021
methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
CID 66777082
(5-methylpyrazin-2-yl)-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95734995
2-methyl-6-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 95762363
2-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 141313042
5-[2-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119126423
3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid
CID 66697590
(1,5-dimethylpyrazol-3-yl)-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95762416
[4-(methoxymethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95762290
4-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119183715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate (CID 57496019) is methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate is COC(=O)c1ccnc(C(=O)N2CCCC2c2nc(C)cs2)c1.
What is the InChIKey of methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate?
The InChIKey is KONFFTDCLCGPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-9-23-14(18-10)13-4-3-7-19(13)15(20)12-8-11(5-6-17-12)16(21)22-2/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate?
methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate is sourced from PubChem (CID 57496019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).