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

C18H22N6OS — CID 72889327

IUPAC[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cs1
InChIInChI=1S/C18H22N6OS/c1-13-9-15(11-26-13)18(25)24-6-3-14(4-7-24)17-21-20-16(22(17)2)10-23-8-5-19-12-23/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3
InChIKeyVOAVWIQUVNNSHJ-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.45
Rot. Bonds4

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

[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone (PubChem CID 72889327) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone
PubChem CID72889327
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cs1
InChIInChI=1S/C18H22N6OS/c1-13-9-15(11-26-13)18(25)24-6-3-14(4-7-24)17-21-20-16(22(17)2)10-23-8-5-19-12-23/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3
InChIKeyVOAVWIQUVNNSHJ-UHFFFAOYSA-N
XLogP2.45
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The IUPAC name of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone (CID 72889327) is [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone.
What is the SMILES notation for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The canonical SMILES for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cs1.
What is the InChIKey of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone?
The InChIKey is VOAVWIQUVNNSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-13-9-15(11-26-13)18(25)24-6-3-14(4-7-24)17-21-20-16(22(17)2)10-23-8-5-19-12-23/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3.
What are the key properties of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone?
[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone has a molecular weight of 370.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 72889327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).