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

C18H26N6OS — CID 72838261

IUPAC[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)cs1
InChIInChI=1S/C18H26N6OS/c1-13-19-15(12-26-13)18(25)24-9-5-14(6-10-24)17-21-20-16(22(17)2)11-23-7-3-4-8-23/h12,14H,3-11H2,1-2H3
InChIKeyKPCIGOFHNJKLPI-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.20
Rot. Bonds4

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

[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 72838261) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID72838261
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)cs1
InChIInChI=1S/C18H26N6OS/c1-13-19-15(12-26-13)18(25)24-9-5-14(6-10-24)17-21-20-16(22(17)2)11-23-7-3-4-8-23/h12,14H,3-11H2,1-2H3
InChIKeyKPCIGOFHNJKLPI-UHFFFAOYSA-N
XLogP2.20
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 72838261) is [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC(c3nnc(CN4CCCC4)n3C)CC2)cs1.
What is the InChIKey of [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is KPCIGOFHNJKLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-13-19-15(12-26-13)18(25)24-9-5-14(6-10-24)17-21-20-16(22(17)2)11-23-7-3-4-8-23/h12,14H,3-11H2,1-2H3.
What are the key properties of [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 374.51 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 72838261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).