1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one

C15H22N6OS — CID 138993878

IUPAC1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCN(C)c1n[nH]c(C2CCN(C(=O)CCc3cscn3)CC2)n1
InChIInChI=1S/C15H22N6OS/c1-20(2)15-17-14(18-19-15)11-5-7-21(8-6-11)13(22)4-3-12-9-23-10-16-12/h9-11H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyKAFMKKRQNWFWIK-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one

1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 138993878) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID138993878
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCN(C)c1n[nH]c(C2CCN(C(=O)CCc3cscn3)CC2)n1
InChIInChI=1S/C15H22N6OS/c1-20(2)15-17-14(18-19-15)11-5-7-21(8-6-11)13(22)4-3-12-9-23-10-16-12/h9-11H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyKAFMKKRQNWFWIK-UHFFFAOYSA-N
XLogP1.67
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one (CID 138993878) is 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one is CN(C)c1n[nH]c(C2CCN(C(=O)CCc3cscn3)CC2)n1.
What is the InChIKey of 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is KAFMKKRQNWFWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-20(2)15-17-14(18-19-15)11-5-7-21(8-6-11)13(22)4-3-12-9-23-10-16-12/h9-11H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 334.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 138993878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).