(4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone

C28H27N5O2S — CID 55979304

IUPAC(4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccccc3SCc3nnnn3-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27N5O2S/c1-20-11-13-21(14-12-20)27(34)22-15-17-32(18-16-22)28(35)24-9-5-6-10-25(24)36-19-26-29-30-31-33(26)23-7-3-2-4-8-23/h2-14,22H,15-19H2,1H3
InChIKeyQPCYURTUKXFTRB-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.00
Rot. Bonds7

About (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone

(4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone (PubChem CID 55979304) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone
PubChem CID55979304
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name(4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3ccccc3SCc3nnnn3-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27N5O2S/c1-20-11-13-21(14-12-20)27(34)22-15-17-32(18-16-22)28(35)24-9-5-6-10-25(24)36-19-26-29-30-31-33(26)23-7-3-2-4-8-23/h2-14,22H,15-19H2,1H3
InChIKeyQPCYURTUKXFTRB-UHFFFAOYSA-N
XLogP5.00
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone
CID 51217205
N-(2-fluoro-5-methylphenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
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2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 39913535
N-(2-methoxyethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 51217100
N-(2-phenylethyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55406223
5-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43302280
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412577
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
N-[4-(carbamoylamino)phenyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55523727
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55405690
N-[(1-methylbenzimidazol-2-yl)methyl]-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 55494907
(4-methylphenyl)-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]methanone
CID 55956327

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone (CID 55979304) is (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone is Cc1ccc(C(=O)C2CCN(C(=O)c3ccccc3SCc3nnnn3-c3ccccc3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone?
The InChIKey is QPCYURTUKXFTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-20-11-13-21(14-12-20)27(34)22-15-17-32(18-16-22)28(35)24-9-5-6-10-25(24)36-19-26-29-30-31-33(26)23-7-3-2-4-8-23/h2-14,22H,15-19H2,1H3.
What are the key properties of (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone?
(4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone has a molecular weight of 497.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[1-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55979304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).