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

C20H23N5OS — CID 91909434

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCC(Cc3nc(-c4ccccc4)n[nH]3)CC2)s1
InChIInChI=1S/C20H23N5OS/c1-13-18(27-14(2)21-13)20(26)25-10-8-15(9-11-25)12-17-22-19(24-23-17)16-6-4-3-5-7-16/h3-7,15H,8-12H2,1-2H3,(H,22,23,24)
InChIKeyWQQQZIVFSJZKOX-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.64
Rot. Bonds4

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

(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone (PubChem CID 91909434) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone
PubChem CID91909434
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCC(Cc3nc(-c4ccccc4)n[nH]3)CC2)s1
InChIInChI=1S/C20H23N5OS/c1-13-18(27-14(2)21-13)20(26)25-10-8-15(9-11-25)12-17-22-19(24-23-17)16-6-4-3-5-7-16/h3-7,15H,8-12H2,1-2H3,(H,22,23,24)
InChIKeyWQQQZIVFSJZKOX-UHFFFAOYSA-N
XLogP3.64
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone (CID 91909434) is (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone is Cc1nc(C)c(C(=O)N2CCC(Cc3nc(-c4ccccc4)n[nH]3)CC2)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is WQQQZIVFSJZKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-13-18(27-14(2)21-13)20(26)25-10-8-15(9-11-25)12-17-22-19(24-23-17)16-6-4-3-5-7-16/h3-7,15H,8-12H2,1-2H3,(H,22,23,24).
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 381.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 91909434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).