[3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

C17H25N5OS — CID 45224045

IUPAC[3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(Cn3cc(C(C)(C)N)nn3)C2)s1
InChIInChI=1S/C17H25N5OS/c1-12-6-7-14(24-12)16(23)21-8-4-5-13(9-21)10-22-11-15(19-20-22)17(2,3)18/h6-7,11,13H,4-5,8-10,18H2,1-3H3
InChIKeyJLDJBNDTPIMZMY-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.39
Rot. Bonds4

About [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone

[3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 45224045) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID45224045
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name[3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(Cn3cc(C(C)(C)N)nn3)C2)s1
InChIInChI=1S/C17H25N5OS/c1-12-6-7-14(24-12)16(23)21-8-4-5-13(9-21)10-22-11-15(19-20-22)17(2,3)18/h6-7,11,13H,4-5,8-10,18H2,1-3H3
InChIKeyJLDJBNDTPIMZMY-UHFFFAOYSA-N
XLogP2.39
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 45224045) is [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCCC(Cn3cc(C(C)(C)N)nn3)C2)s1.
What is the InChIKey of [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is JLDJBNDTPIMZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-12-6-7-14(24-12)16(23)21-8-4-5-13(9-21)10-22-11-15(19-20-22)17(2,3)18/h6-7,11,13H,4-5,8-10,18H2,1-3H3.
What are the key properties of [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 347.49 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 45224045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).