N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine

C23H32N6S — CID 70865749

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine
SMILESCCN(CCN(C)c1ccc2c(c1)nc1n2CCN(C2CCC2)CC1)c1nccs1
InChIInChI=1S/C23H32N6S/c1-3-27(23-24-10-16-30-23)13-12-26(2)19-7-8-21-20(17-19)25-22-9-11-28(14-15-29(21)22)18-5-4-6-18/h7-8,10,16-18H,3-6,9,11-15H2,1-2H3
InChIKeyQJXDMNAEYQNNHW-UHFFFAOYSA-N
MW424.62 g/mol
LogP3.87
Rot. Bonds7

About N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine

N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine (PubChem CID 70865749) has the molecular formula C23H32N6S and a molecular weight of 424.62 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine
PubChem CID70865749
Molecular FormulaC23H32N6S
Molecular Weight424.62 g/mol
Exact Mass424.24
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine
SMILESCCN(CCN(C)c1ccc2c(c1)nc1n2CCN(C2CCC2)CC1)c1nccs1
InChIInChI=1S/C23H32N6S/c1-3-27(23-24-10-16-30-23)13-12-26(2)19-7-8-21-20(17-19)25-22-9-11-28(14-15-29(21)22)18-5-4-6-18/h7-8,10,16-18H,3-6,9,11-15H2,1-2H3
InChIKeyQJXDMNAEYQNNHW-UHFFFAOYSA-N
XLogP3.87
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N,N-dimethylmethanamine
CID 58063893
N'-[5-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)pyrazin-2-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 70865710
3-cyclobutyl-8-(4-methylimidazol-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 46871613
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
CID 58063772
3-cyclobutyl-9-pyrazol-1-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 66680032
3-cyclobutyl-8-(3,7-dimethyl-5,6-dihydro-1,2,4-triazepin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 90704188
3-cyclobutyl-8-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063740

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine (CID 70865749) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine is CCN(CCN(C)c1ccc2c(c1)nc1n2CCN(C2CCC2)CC1)c1nccs1.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine?
The InChIKey is QJXDMNAEYQNNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6S/c1-3-27(23-24-10-16-30-23)13-12-26(2)19-7-8-21-20(17-19)25-22-9-11-28(14-15-29(21)22)18-5-4-6-18/h7-8,10,16-18H,3-6,9,11-15H2,1-2H3.
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine has a molecular weight of 424.62 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)-N'-ethyl-N-methyl-N'-(1,3-thiazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 70865749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).