[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone

C18H22ClN5OS — CID 2998688

IUPAC[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N1CCC(C)CC1)S2
InChIInChI=1S/C18H22ClN5OS/c1-11-7-9-23(10-8-11)17(25)16-15(13-3-5-14(19)6-4-13)22-24-12(2)20-21-18(24)26-16/h3-6,11,15-16,22H,7-10H2,1-2H3
InChIKeyFLQDTJICYBLZSK-UHFFFAOYSA-N
MW391.93 g/mol
LogP3.26
Rot. Bonds2

About [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone

[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 2998688) has the molecular formula C18H22ClN5OS and a molecular weight of 391.93 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID2998688
Molecular FormulaC18H22ClN5OS
Molecular Weight391.93 g/mol
Exact Mass391.12
IUPAC Name[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N1CCC(C)CC1)S2
InChIInChI=1S/C18H22ClN5OS/c1-11-7-9-23(10-8-11)17(25)16-15(13-3-5-14(19)6-4-13)22-24-12(2)20-21-18(24)26-16/h3-6,11,15-16,22H,7-10H2,1-2H3
InChIKeyFLQDTJICYBLZSK-UHFFFAOYSA-N
XLogP3.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone (CID 2998688) is [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone is Cc1nnc2n1NC(c1ccc(Cl)cc1)C(C(=O)N1CCC(C)CC1)S2.
What is the InChIKey of [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is FLQDTJICYBLZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5OS/c1-11-7-9-23(10-8-11)17(25)16-15(13-3-5-14(19)6-4-13)22-24-12(2)20-21-18(24)26-16/h3-6,11,15-16,22H,7-10H2,1-2H3.
What are the key properties of [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone?
[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 391.93 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 2998688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).