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

C19H23N5OS — CID 56862989

IUPAC(2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCC(c2nn3c(C(C)C)nnc3s2)CC1
InChIInChI=1S/C19H23N5OS/c1-12(2)16-20-21-19-24(16)22-17(26-19)14-8-10-23(11-9-14)18(25)15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3
InChIKeyRFCDCHYJOFWVFW-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.64
Rot. Bonds3

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

(2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone (PubChem CID 56862989) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
PubChem CID56862989
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name(2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCC(c2nn3c(C(C)C)nnc3s2)CC1
InChIInChI=1S/C19H23N5OS/c1-12(2)16-20-21-19-24(16)22-17(26-19)14-8-10-23(11-9-14)18(25)15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3
InChIKeyRFCDCHYJOFWVFW-UHFFFAOYSA-N
XLogP3.64
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone (CID 56862989) is (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone is Cc1ccccc1C(=O)N1CCC(c2nn3c(C(C)C)nnc3s2)CC1.
What is the InChIKey of (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone?
The InChIKey is RFCDCHYJOFWVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-12(2)16-20-21-19-24(16)22-17(26-19)14-8-10-23(11-9-14)18(25)15-7-5-4-6-13(15)3/h4-7,12,14H,8-11H2,1-3H3.
What are the key properties of (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone?
(2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone has a molecular weight of 369.49 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 56862989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).