formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone

C17H21N3O3S — CID 171324865

IUPACformic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nc(CC(=O)N2CCC(Cc3ccccn3)C2)cs1.O=CO
InChIInChI=1S/C16H19N3OS.CH2O2/c1-12-18-15(11-21-12)9-16(20)19-7-5-13(10-19)8-14-4-2-3-6-17-14;2-1-3/h2-4,6,11,13H,5,7-10H2,1H3;1H,(H,2,3)
InChIKeyPSESENPCAGKZIU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.18
Rot. Bonds4

About formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone

formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 171324865) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameformic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID171324865
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameformic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1nc(CC(=O)N2CCC(Cc3ccccn3)C2)cs1.O=CO
InChIInChI=1S/C16H19N3OS.CH2O2/c1-12-18-15(11-21-12)9-16(20)19-7-5-13(10-19)8-14-4-2-3-6-17-14;2-1-3/h2-4,6,11,13H,5,7-10H2,1H3;1H,(H,2,3)
InChIKeyPSESENPCAGKZIU-UHFFFAOYSA-N
XLogP2.18
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 45178210
1-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95872428
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110252431
1-[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110113166
2-(2-methyl-1,3-thiazol-4-yl)-1-[3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 128973759
2-(2-methyl-1,3-thiazol-4-yl)-1-[6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 127245622
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114680127
1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124995445
2-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 92633969
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]ethanone
CID 46992967
2-hydroxy-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 95841867
2-(2-methoxyphenyl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 175652372

Frequently Asked Questions

What is the IUPAC name of formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone (CID 171324865) is formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone is Cc1nc(CC(=O)N2CCC(Cc3ccccn3)C2)cs1.O=CO.
What is the InChIKey of formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is PSESENPCAGKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS.CH2O2/c1-12-18-15(11-21-12)9-16(20)19-7-5-13(10-19)8-14-4-2-3-6-17-14;2-1-3/h2-4,6,11,13H,5,7-10H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171324865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).