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

C17H21N5S — CID 118744384

IUPAC8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)s1
InChIInChI=1S/C17H21N5S/c1-14-3-4-16(23-14)12-20-9-15(11-22-7-2-5-19-22)10-21-8-6-18-17(21)13-20/h2-8,15H,9-13H2,1H3
InChIKeySQVUAJSHBIRQBV-UHFFFAOYSA-N
MW327.46 g/mol
LogP2.78
Rot. Bonds4

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

8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118744384) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118744384
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESCc1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)s1
InChIInChI=1S/C17H21N5S/c1-14-3-4-16(23-14)12-20-9-15(11-22-7-2-5-19-22)10-21-8-6-18-17(21)13-20/h2-8,15H,9-13H2,1H3
InChIKeySQVUAJSHBIRQBV-UHFFFAOYSA-N
XLogP2.78
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine
CID 16676765
3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 16676789
1-(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-3-thienyl)-N,N-dimethylmethanamine
CID 56760491
4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-2-thienyl)methyl]piperidine
CID 72838425
1-[(5-Methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97519555
N-[[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine
CID 97519581
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-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
8-[(5-Methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744383

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118744384) is 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-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-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is Cc1ccc(CN2Cc3nccn3CC(Cn3cccn3)C2)s1.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is SQVUAJSHBIRQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-14-3-4-16(23-14)12-20-9-15(11-22-7-2-5-19-22)10-21-8-6-18-17(21)13-20/h2-8,15H,9-13H2,1H3.
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 327.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118744384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).