(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone

C21H23N5OS — CID 51217205

IUPAC(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone
SMILESCC1CCN(C(=O)c2ccccc2SCc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H23N5OS/c1-16-11-13-25(14-12-16)21(27)18-9-5-6-10-19(18)28-15-20-22-23-24-26(20)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
InChIKeyREBRYDKYWACVBP-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.83
Rot. Bonds5

About (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone

(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone (PubChem CID 51217205) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone
PubChem CID51217205
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone
SMILESCC1CCN(C(=O)c2ccccc2SCc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H23N5OS/c1-16-11-13-25(14-12-16)21(27)18-9-5-6-10-19(18)28-15-20-22-23-24-26(20)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3
InChIKeyREBRYDKYWACVBP-UHFFFAOYSA-N
XLogP3.83
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone
CID 55979304
N-(2-methoxyethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 51217100
N-(2-phenylethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55406223
N-[4-(carbamoylamino)phenyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55523727
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 39913535
N-[(2R)-2-(ethylamino)propyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 120654010
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412577
N-[(1-methylbenzimidazol-2-yl)methyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55494907
N-(2-fluoro-5-methylphenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405666
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405690
N-[3-(1-phenylethoxy)propyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55556542
N-(3-cyanophenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405761

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone (CID 51217205) is (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone is CC1CCN(C(=O)c2ccccc2SCc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is REBRYDKYWACVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-16-11-13-25(14-12-16)21(27)18-9-5-6-10-19(18)28-15-20-22-23-24-26(20)17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone?
(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 393.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 51217205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).