benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid

C27H27ClN6O2S — CID 87392865

IUPACbenzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid
SMILESNC(=O)c1ccccc1.O=C(S)N1CCC(c2ccccc2)(c2nnn(Cc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C20H20ClN5OS.C7H7NO/c21-17-8-6-15(7-9-17)14-26-23-18(22-24-26)20(16-4-2-1-3-5-16)10-12-25(13-11-20)19(27)28;8-7(9)6-4-2-1-3-5-6/h1-9H,10-14H2,(H,27,28);1-5H,(H2,8,9)
InChIKeyIAIODCDLYAIZSC-UHFFFAOYSA-N
MW535.07 g/mol
LogP4.59
Rot. Bonds5

About benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid

benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid (PubChem CID 87392865) has the molecular formula C27H27ClN6O2S and a molecular weight of 535.07 g/mol. Its IUPAC name is benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid.

Molecular Properties

Compound Namebenzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid
PubChem CID87392865
Molecular FormulaC27H27ClN6O2S
Molecular Weight535.07 g/mol
Exact Mass534.16
IUPAC Namebenzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid
SMILESNC(=O)c1ccccc1.O=C(S)N1CCC(c2ccccc2)(c2nnn(Cc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C20H20ClN5OS.C7H7NO/c21-17-8-6-15(7-9-17)14-26-23-18(22-24-26)20(16-4-2-1-3-5-16)10-12-25(13-11-20)19(27)28;8-7(9)6-4-2-1-3-5-6/h1-9H,10-14H2,(H,27,28);1-5H,(H2,8,9)
InChIKeyIAIODCDLYAIZSC-UHFFFAOYSA-N
XLogP4.59
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid?
The IUPAC name of benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid (CID 87392865) is benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid.
What is the SMILES notation for benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid?
The canonical SMILES for benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid is NC(=O)c1ccccc1.O=C(S)N1CCC(c2ccccc2)(c2nnn(Cc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid?
The InChIKey is IAIODCDLYAIZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS.C7H7NO/c21-17-8-6-15(7-9-17)14-26-23-18(22-24-26)20(16-4-2-1-3-5-16)10-12-25(13-11-20)19(27)28;8-7(9)6-4-2-1-3-5-6/h1-9H,10-14H2,(H,27,28);1-5H,(H2,8,9).
What are the key properties of benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid?
benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid has a molecular weight of 535.07 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carbothioic S-acid is sourced from PubChem (CID 87392865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).