(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine

C18H20N4S — CID 99930268

IUPAC(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
SMILESc1ccc(-c2ccc(CN3CCC[C@H](c4ncn[nH]4)C3)s2)cc1
InChIInChI=1S/C18H20N4S/c1-2-5-14(6-3-1)17-9-8-16(23-17)12-22-10-4-7-15(11-22)18-19-13-20-21-18/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,19,20,21)/t15-/m0/s1
InChIKeyWERMOKIARRFYKK-HNNXBMFYSA-N
MW324.45 g/mol
LogP3.91
Rot. Bonds4

About (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine

(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 99930268) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
PubChem CID99930268
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
SMILESc1ccc(-c2ccc(CN3CCC[C@H](c4ncn[nH]4)C3)s2)cc1
InChIInChI=1S/C18H20N4S/c1-2-5-14(6-3-1)17-9-8-16(23-17)12-22-10-4-7-15(11-22)18-19-13-20-21-18/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,19,20,21)/t15-/m0/s1
InChIKeyWERMOKIARRFYKK-HNNXBMFYSA-N
XLogP3.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77085937
1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one
CID 99934368
1-[(3-cyclopentyloxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77086173
2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine
CID 99960847
3,5-dimethyl-4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 99957391
5-tert-butyl-3-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95973173
1-[[2-fluoro-6-(trifluoromethoxy)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 122140155
3-[(5-phenylthiophen-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine
CID 156609103
2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930607
(3R)-1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99946181
N-(3-phenoxyphenyl)-2-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide
CID 124861052
1-(2-methylsulfonylethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 131951524

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine (CID 99930268) is (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine is c1ccc(-c2ccc(CN3CCC[C@H](c4ncn[nH]4)C3)s2)cc1.
What is the InChIKey of (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is WERMOKIARRFYKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-2-5-14(6-3-1)17-9-8-16(23-17)12-22-10-4-7-15(11-22)18-19-13-20-21-18/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,19,20,21)/t15-/m0/s1.
What are the key properties of (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 324.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 99930268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).