pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone

C17H23N5OS — CID 25291307

IUPACpyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
SMILESO=C(c1cn([C@H]2CCCN(Cc3ccsc3)C2)nn1)N1CCCC1
InChIInChI=1S/C17H23N5OS/c23-17(21-7-1-2-8-21)16-12-22(19-18-16)15-4-3-6-20(11-15)10-14-5-9-24-13-14/h5,9,12-13,15H,1-4,6-8,10-11H2/t15-/m0/s1
InChIKeyROIQWXBOMKOJOH-HNNXBMFYSA-N
MW345.47 g/mol
LogP2.41
Rot. Bonds4

About pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone

pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone (PubChem CID 25291307) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
PubChem CID25291307
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Namepyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
SMILESO=C(c1cn([C@H]2CCCN(Cc3ccsc3)C2)nn1)N1CCCC1
InChIInChI=1S/C17H23N5OS/c23-17(21-7-1-2-8-21)16-12-22(19-18-16)15-4-3-6-20(11-15)10-14-5-9-24-13-14/h5,9,12-13,15H,1-4,6-8,10-11H2/t15-/m0/s1
InChIKeyROIQWXBOMKOJOH-HNNXBMFYSA-N
XLogP2.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1-pyrrolidinylmethyl)-1H-1,2,3-triazol-1-yl]-1-(3-thienylmethyl)piperidine bis(trifluoroacetate)
CID 29029926
Pyrazin-2-yl-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 97369889
Pyrazin-2-yl-[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97370066
Pyrazin-2-yl-[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 118743359
4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3-thienylcarbonyl)piperidine
CID 46996901
1-[2-(diethylamino)-2-oxoethyl]-N-(3-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 42404427
[3-(Dimethylamino)-4-methylpyrrolidin-1-yl]-[1-(thiophen-2-ylmethyl)triazol-4-yl]methanone
CID 72122361
N-[(2R)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-1-methyltriazole-4-carboxamide
CID 100690813
N-[(3S)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 164631873
1-{[(2S,4S)-4-Fluoro-1-(3-thienylcarbonyl)tetrahydro-1H-pyrrol-2-YL]methyl}-N,N-dimethyl-1H-1,2,3-triazole-4-carboxamide
CID 137901864
((2S,4S)-4-Fluoro-2-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-YL]methyl}tetrahydro-1H-pyrrol-1-YL)(3-thienyl)methanone
CID 137901899
1-{[(2S)-4,4-Difluoro-1-(3-thienylcarbonyl)tetrahydro-1H-pyrrol-2-YL]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 137904082

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone (CID 25291307) is pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone is O=C(c1cn([C@H]2CCCN(Cc3ccsc3)C2)nn1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone?
The InChIKey is ROIQWXBOMKOJOH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N5OS/c23-17(21-7-1-2-8-21)16-12-22(19-18-16)15-4-3-6-20(11-15)10-14-5-9-24-13-14/h5,9,12-13,15H,1-4,6-8,10-11H2/t15-/m0/s1.
What are the key properties of pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone?
pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[1-[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone is sourced from PubChem (CID 25291307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).