(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone

C16H15Cl2N5OS — CID 110405257

IUPAC(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
SMILESCc1nnc2sc(C3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)nn12
InChIInChI=1S/C16H15Cl2N5OS/c1-9-19-20-16-23(9)21-14(25-16)10-4-6-22(7-5-10)15(24)11-2-3-12(17)13(18)8-11/h2-3,8,10H,4-7H2,1H3
InChIKeyMLSZBSRWZSFRPR-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.82
Rot. Bonds2

About (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone (PubChem CID 110405257) has the molecular formula C16H15Cl2N5OS and a molecular weight of 396.30 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
PubChem CID110405257
Molecular FormulaC16H15Cl2N5OS
Molecular Weight396.30 g/mol
Exact Mass395.04
IUPAC Name(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
SMILESCc1nnc2sc(C3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)nn12
InChIInChI=1S/C16H15Cl2N5OS/c1-9-19-20-16-23(9)21-14(25-16)10-4-6-22(7-5-10)15(24)11-2-3-12(17)13(18)8-11/h2-3,8,10H,4-7H2,1H3
InChIKeyMLSZBSRWZSFRPR-UHFFFAOYSA-N
XLogP3.82
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]-phenylmethanone
CID 110405244
(2-methoxyphenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405253
1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]propan-1-one
CID 110405231
2-(4-fluorophenyl)-1-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]ethanone
CID 110405265
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
3-methyl-6-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 110405335
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843
(3,4-difluorophenyl)-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405401
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734210
[4-[4-(aminomethyl)phenyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 171356356
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone (CID 110405257) is (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone is Cc1nnc2sc(C3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)nn12.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone?
The InChIKey is MLSZBSRWZSFRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5OS/c1-9-19-20-16-23(9)21-14(25-16)10-4-6-22(7-5-10)15(24)11-2-3-12(17)13(18)8-11/h2-3,8,10H,4-7H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone has a molecular weight of 396.30 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110405257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).