4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide

C23H28N6O2S — CID 17322227

IUPAC4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(-c2nnn(C3CCN(C(=S)Nc4cc(C)cc(C)c4)CC3)n2)cc1OC
InChIInChI=1S/C23H28N6O2S/c1-15-11-16(2)13-18(12-15)24-23(32)28-9-7-19(8-10-28)29-26-22(25-27-29)17-5-6-20(30-3)21(14-17)31-4/h5-6,11-14,19H,7-10H2,1-4H3,(H,24,32)
InChIKeyIHOQMTBHYCHCMN-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.01
Rot. Bonds5

About 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide

4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide (PubChem CID 17322227) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide
PubChem CID17322227
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(-c2nnn(C3CCN(C(=S)Nc4cc(C)cc(C)c4)CC3)n2)cc1OC
InChIInChI=1S/C23H28N6O2S/c1-15-11-16(2)13-18(12-15)24-23(32)28-9-7-19(8-10-28)29-26-22(25-27-29)17-5-6-20(30-3)21(14-17)31-4/h5-6,11-14,19H,7-10H2,1-4H3,(H,24,32)
InChIKeyIHOQMTBHYCHCMN-UHFFFAOYSA-N
XLogP4.01
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidine
CID 4913034
N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide
CID 17322208
2-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-N-naphthalen-1-ylacetamide
CID 17037223
(3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 92823149
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3,5-dimethylphenyl)thiourea
CID 74735795
N-(3,5-dimethylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3528730
1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 800272
N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696980
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid
CID 87998576
CID 59526706
CID 59526706

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide (CID 17322227) is 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide is COc1ccc(-c2nnn(C3CCN(C(=S)Nc4cc(C)cc(C)c4)CC3)n2)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is IHOQMTBHYCHCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-15-11-16(2)13-18(12-15)24-23(32)28-9-7-19(8-10-28)29-26-22(25-27-29)17-5-6-20(30-3)21(14-17)31-4/h5-6,11-14,19H,7-10H2,1-4H3,(H,24,32).
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide?
4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 452.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3,5-dimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 17322227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).