(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone

C19H28N6OS — CID 120823880

IUPAC(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C(C)(C)C)sc1C(=O)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C19H28N6OS/c1-12-15(27-18(21-12)19(2,3)4)17(26)24-8-5-13(6-9-24)16-23-22-14-11-20-7-10-25(14)16/h13,20H,5-11H2,1-4H3
InChIKeyMZKQJPAZWLFXLT-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.46
Rot. Bonds2

About (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone

(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone (PubChem CID 120823880) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
PubChem CID120823880
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Name(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C(C)(C)C)sc1C(=O)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C19H28N6OS/c1-12-15(27-18(21-12)19(2,3)4)17(26)24-8-5-13(6-9-24)16-23-22-14-11-20-7-10-25(14)16/h13,20H,5-11H2,1-4H3
InChIKeyMZKQJPAZWLFXLT-UHFFFAOYSA-N
XLogP2.46
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone (CID 120823880) is (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone is Cc1nc(C(C)(C)C)sc1C(=O)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is MZKQJPAZWLFXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-12-15(27-18(21-12)19(2,3)4)17(26)24-8-5-13(6-9-24)16-23-22-14-11-20-7-10-25(14)16/h13,20H,5-11H2,1-4H3.
What are the key properties of (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 388.54 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 120823880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).