8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C15H18N6S — CID 118745165

IUPAC8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cn2c(n1)CN(Cc1ccsc1)CC(Cn1cncn1)C2
InChIInChI=1S/C15H18N6S/c1-4-22-10-13(1)5-19-6-14(8-21-12-16-11-18-21)7-20-3-2-17-15(20)9-19/h1-4,10-12,14H,5-9H2
InChIKeyKNYGBCPSWJRSBM-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.87
Rot. Bonds4

About 8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118745165) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118745165
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cn2c(n1)CN(Cc1ccsc1)CC(Cn1cncn1)C2
InChIInChI=1S/C15H18N6S/c1-4-22-10-13(1)5-19-6-14(8-21-12-16-11-18-21)7-20-3-2-17-15(20)9-19/h1-4,10-12,14H,5-9H2
InChIKeyKNYGBCPSWJRSBM-UHFFFAOYSA-N
XLogP1.87
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(Thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467126
3-(Pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519741
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-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118743721
N,N-dimethyl-1-[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine
CID 118746952
N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-methyl-N-(3-thienylmethyl)propan-1-amine
CID 91841898
8-(Thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745164
1-methyl-5-{1-[2-(3-thienyl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole
CID 56722618
1-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 131658540
1-[(1-Methylimidazol-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 4679695
1-propyl-2-{[2-(3-thienyl)-1H-imidazol-1-yl]methyl}-1H-imidazole
CID 70775838

Frequently Asked Questions

What is the IUPAC name of 8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118745165) is 8-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1cn2c(n1)CN(Cc1ccsc1)CC(Cn1cncn1)C2.
What is the InChIKey of 8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is KNYGBCPSWJRSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-4-22-10-13(1)5-19-6-14(8-21-12-16-11-18-21)7-20-3-2-17-15(20)9-19/h1-4,10-12,14H,5-9H2.
What are the key properties of 8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 314.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118745165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).