8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C16H20N6S — CID 118743721

IUPAC8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2Cc3nccn3CC(Cn3cncn3)C2)s1
InChIInChI=1S/C16H20N6S/c1-13-2-3-15(23-13)9-20-6-14(8-22-12-17-11-19-22)7-21-5-4-18-16(21)10-20/h2-5,11-12,14H,6-10H2,1H3
InChIKeyWNTBDIVBSBMGGO-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.18
Rot. Bonds4

About 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118743721) has the molecular formula C16H20N6S and a molecular weight of 328.44 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118743721
Molecular FormulaC16H20N6S
Molecular Weight328.44 g/mol
Exact Mass328.15
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2Cc3nccn3CC(Cn3cncn3)C2)s1
InChIInChI=1S/C16H20N6S/c1-13-2-3-15(23-13)9-20-6-14(8-22-12-17-11-19-22)7-21-5-4-18-16(21)10-20/h2-5,11-12,14H,6-10H2,1H3
InChIKeyWNTBDIVBSBMGGO-UHFFFAOYSA-N
XLogP2.18
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]-N-(thiophen-2-ylmethyl)propan-1-amine
CID 16676786
1-[(5-Methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97519555
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743180
8-(Thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743712
8-[(5-Methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118744384
8-(Thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118745165
N-ethyl-N-[[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine
CID 118746154
N,N-dimethyl-1-[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine
CID 118746799
3-{[2-(1-benzothien-2-yl)-1H-imidazol-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 70755161
N,N-dimethyl-1-(5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}-3-thienyl)methanamine
CID 70783955
N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine
CID 74231428
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743179

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118743721) is 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is Cc1ccc(CN2Cc3nccn3CC(Cn3cncn3)C2)s1.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is WNTBDIVBSBMGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-13-2-3-15(23-13)9-20-6-14(8-22-12-17-11-19-22)7-21-5-4-18-16(21)10-20/h2-5,11-12,14H,6-10H2,1H3.
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 328.44 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118743721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).