1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C16H21N5OS — CID 2621300

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)CSc2nnnn2-c2ccccc2)C1
InChIInChI=1S/C16H21N5OS/c1-12-8-13(2)10-20(9-12)15(22)11-23-16-17-18-19-21(16)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyCBNMHXUPHZTDLH-STQMWFEESA-N
MW331.44 g/mol
LogP2.26
Rot. Bonds4

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2621300) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2621300
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)CSc2nnnn2-c2ccccc2)C1
InChIInChI=1S/C16H21N5OS/c1-12-8-13(2)10-20(9-12)15(22)11-23-16-17-18-19-21(16)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyCBNMHXUPHZTDLH-STQMWFEESA-N
XLogP2.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46642344
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112780364
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4589826
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17456020
1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2616037

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2621300) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is C[C@H]1C[C@H](C)CN(C(=O)CSc2nnnn2-c2ccccc2)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is CBNMHXUPHZTDLH-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12-8-13(2)10-20(9-12)15(22)11-23-16-17-18-19-21(16)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 331.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2621300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).