3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole

C17H21N5OS — CID 156547519

IUPAC3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CCc2nccc(Cc3nc(C(C)(C)C)no3)n2)cs1
InChIInChI=1S/C17H21N5OS/c1-11-19-13(10-24-11)5-6-14-18-8-7-12(20-14)9-15-21-16(22-23-15)17(2,3)4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyZRWLRRXORJFXLU-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.30
Rot. Bonds5

About 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole

3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole (PubChem CID 156547519) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole
PubChem CID156547519
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole
SMILESCc1nc(CCc2nccc(Cc3nc(C(C)(C)C)no3)n2)cs1
InChIInChI=1S/C17H21N5OS/c1-11-19-13(10-24-11)5-6-14-18-8-7-12(20-14)9-15-21-16(22-23-15)17(2,3)4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyZRWLRRXORJFXLU-UHFFFAOYSA-N
XLogP3.30
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-N-[[2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-yl]methyl]propan-2-amine
CID 62797614
N,N-dimethyl-2-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 72889899
3-(methylsulfanylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazole
CID 72846179
N,3,3-trimethyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352587
6-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]quinolin-4-amine
CID 133468064
2-methyl-N-[[2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
CID 62797615
4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62798238
N-[[2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-4-yl]methyl]cyclopropanamine
CID 55119707
2-methyl-4-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888513
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]phenol
CID 80740910
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine;hydrochloride
CID 46736960
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536700

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole (CID 156547519) is 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole is Cc1nc(CCc2nccc(Cc3nc(C(C)(C)C)no3)n2)cs1.
What is the InChIKey of 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ZRWLRRXORJFXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-11-19-13(10-24-11)5-6-14-18-8-7-12(20-14)9-15-21-16(22-23-15)17(2,3)4/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 343.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 156547519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).