[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C17H25N5OS — CID 46992738

IUPAC[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCCCCc1cn(CC2CCN(C(=O)c3scnc3C)CC2)nn1
InChIInChI=1S/C17H25N5OS/c1-3-4-5-15-11-22(20-19-15)10-14-6-8-21(9-7-14)17(23)16-13(2)18-12-24-16/h11-12,14H,3-10H2,1-2H3
InChIKeyMDLFZSMWUYSPSK-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.94
Rot. Bonds6

About [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 46992738) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID46992738
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCCCCc1cn(CC2CCN(C(=O)c3scnc3C)CC2)nn1
InChIInChI=1S/C17H25N5OS/c1-3-4-5-15-11-22(20-19-15)10-14-6-8-21(9-7-14)17(23)16-13(2)18-12-24-16/h11-12,14H,3-10H2,1-2H3
InChIKeyMDLFZSMWUYSPSK-UHFFFAOYSA-N
XLogP2.94
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 46992738) is [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is CCCCc1cn(CC2CCN(C(=O)c3scnc3C)CC2)nn1.
What is the InChIKey of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is MDLFZSMWUYSPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-3-4-5-15-11-22(20-19-15)10-14-6-8-21(9-7-14)17(23)16-13(2)18-12-24-16/h11-12,14H,3-10H2,1-2H3.
What are the key properties of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 347.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 46992738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).