[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C18H27N5OS — CID 46986863

IUPAC[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCCCCc1cn(CC2CCN(C(=O)c3sc(C)nc3C)CC2)nn1
InChIInChI=1S/C18H27N5OS/c1-4-5-6-16-12-23(21-20-16)11-15-7-9-22(10-8-15)18(24)17-13(2)19-14(3)25-17/h12,15H,4-11H2,1-3H3
InChIKeyPRVAZKHLCZXJJM-UHFFFAOYSA-N
MW361.52 g/mol
LogP3.25
Rot. Bonds6

About [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 46986863) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID46986863
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCCCCc1cn(CC2CCN(C(=O)c3sc(C)nc3C)CC2)nn1
InChIInChI=1S/C18H27N5OS/c1-4-5-6-16-12-23(21-20-16)11-15-7-9-22(10-8-15)18(24)17-13(2)19-14(3)25-17/h12,15H,4-11H2,1-3H3
InChIKeyPRVAZKHLCZXJJM-UHFFFAOYSA-N
XLogP3.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 53.25
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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 46986863) is [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is CCCCc1cn(CC2CCN(C(=O)c3sc(C)nc3C)CC2)nn1.
What is the InChIKey of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is PRVAZKHLCZXJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-4-5-6-16-12-23(21-20-16)11-15-7-9-22(10-8-15)18(24)17-13(2)19-14(3)25-17/h12,15H,4-11H2,1-3H3.
What are the key properties of [4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 361.52 g/mol, XLogP of 3.25, 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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 46986863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).