2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine

C32H36Cl2N12S — CID 87893838

IUPAC2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine
SMILESCNC(=S)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1.Clc1cccc(-n2nnc(C3CCCCN3Cc3ccccn3)n2)c1
InChIInChI=1S/C18H19ClN6.C14H17ClN6S/c19-14-6-5-8-16(12-14)25-22-18(21-23-25)17-9-2-4-11-24(17)13-15-7-1-3-10-20-15;1-16-14(22)20-8-3-2-7-12(20)13-17-19-21(18-13)11-6-4-5-10(15)9-11/h1,3,5-8,10,12,17H,2,4,9,11,13H2;4-6,9,12H,2-3,7-8H2,1H3,(H,16,22)
InChIKeyLVCZGCVOAIWAAG-UHFFFAOYSA-N
MW691.70 g/mol
LogP5.78
Rot. Bonds6

About 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine

2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine (PubChem CID 87893838) has the molecular formula C32H36Cl2N12S and a molecular weight of 691.70 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine
PubChem CID87893838
Molecular FormulaC32H36Cl2N12S
Molecular Weight691.70 g/mol
Exact Mass690.23
IUPAC Name2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine
SMILESCNC(=S)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1.Clc1cccc(-n2nnc(C3CCCCN3Cc3ccccn3)n2)c1
InChIInChI=1S/C18H19ClN6.C14H17ClN6S/c19-14-6-5-8-16(12-14)25-22-18(21-23-25)17-9-2-4-11-24(17)13-15-7-1-3-10-20-15;1-16-14(22)20-8-3-2-7-12(20)13-17-19-21(18-13)11-6-4-5-10(15)9-11/h1,3,5-8,10,12,17H,2,4,9,11,13H2;4-6,9,12H,2-3,7-8H2,1H3,(H,16,22)
InChIKeyLVCZGCVOAIWAAG-UHFFFAOYSA-N
XLogP5.78
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(5-bromofuran-2-yl)-[2-[2-(3-chlorophenyl)tetrazol-5-yl]pyrrolidin-1-yl]methanone
CID 143434727
[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]methanol
CID 94336697
2-phenoxy-1-[(2R)-2-(2-phenyltetrazol-5-yl)piperidin-1-yl]ethanone
CID 118738119
1-(pyridin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3310789
N-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
CID 127244807
2-[(2-chlorophenyl)methyl]-6-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95817957
(4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone
CID 143434663
2-methyl-N-[[1-(pyridin-2-ylmethyl)piperidin-2-yl]methyl]propan-2-amine
CID 62580597
2-(5-methylthiophen-2-yl)-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 110243137
2-methyl-4-[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]pyrimidine
CID 95839903
2-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-2-yl]pyridine
CID 56918216
(2R)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 40787079

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine?
The IUPAC name of 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine (CID 87893838) is 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine is CNC(=S)N1CCCCC1c1nnn(-c2cccc(Cl)c2)n1.Clc1cccc(-n2nnc(C3CCCCN3Cc3ccccn3)n2)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine?
The InChIKey is LVCZGCVOAIWAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6.C14H17ClN6S/c19-14-6-5-8-16(12-14)25-22-18(21-23-25)17-9-2-4-11-24(17)13-15-7-1-3-10-20-15;1-16-14(22)20-8-3-2-7-12(20)13-17-19-21(18-13)11-6-4-5-10(15)9-11/h1,3,5-8,10,12,17H,2,4,9,11,13H2;4-6,9,12H,2-3,7-8H2,1H3,(H,16,22).
What are the key properties of 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine?
2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine has a molecular weight of 691.70 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)tetrazol-5-yl]-N-methylpiperidine-1-carbothioamide;2-[[2-[2-(3-chlorophenyl)tetrazol-5-yl]piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 87893838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).