5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole

C20H23N5OS — CID 45251196

IUPAC5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole
SMILESc1ccc(-c2ncc(CN3CCc4nnc(C5CCCO5)n4CC3)s2)cc1
InChIInChI=1S/C20H23N5OS/c1-2-5-15(6-3-1)20-21-13-16(27-20)14-24-9-8-18-22-23-19(25(18)11-10-24)17-7-4-12-26-17/h1-3,5-6,13,17H,4,7-12,14H2
InChIKeySWTIMDWJAVCJAN-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.31
Rot. Bonds4

About 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole

5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 45251196) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID45251196
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole
SMILESc1ccc(-c2ncc(CN3CCc4nnc(C5CCCO5)n4CC3)s2)cc1
InChIInChI=1S/C20H23N5OS/c1-2-5-15(6-3-1)20-21-13-16(27-20)14-24-9-8-18-22-23-19(25(18)11-10-24)17-7-4-12-26-17/h1-3,5-6,13,17H,4,7-12,14H2
InChIKeySWTIMDWJAVCJAN-UHFFFAOYSA-N
XLogP3.31
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole with MolForge

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Related Compounds

5-[(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-2-phenyl-1,3-thiazole
CID 42423475
7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56855517
7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26279520
7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45226023
3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26321948
7-[(3,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45205383
7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29149509
2-methyl-N-[1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45191593
7-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45193916
2-phenoxy-N-[1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 45207909
2-methyl-N-[1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45190776
N-[[(2R)-oxolan-2-yl]methyl]-3-[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanamide
CID 95208034

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole (CID 45251196) is 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole is c1ccc(-c2ncc(CN3CCc4nnc(C5CCCO5)n4CC3)s2)cc1.
What is the InChIKey of 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is SWTIMDWJAVCJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-2-5-15(6-3-1)20-21-13-16(27-20)14-24-9-8-18-22-23-19(25(18)11-10-24)17-7-4-12-26-17/h1-3,5-6,13,17H,4,7-12,14H2.
What are the key properties of 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole?
5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 381.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 45251196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).