1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane

C16H24N4S2 — CID 3865678

IUPAC1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCSc1ccc(CN2CCCN(Cc3nccn3C)CC2)s1
InChIInChI=1S/C16H24N4S2/c1-18-9-6-17-15(18)13-20-8-3-7-19(10-11-20)12-14-4-5-16(21-2)22-14/h4-6,9H,3,7-8,10-13H2,1-2H3
InChIKeyNNEQZYYUQMQHPZ-UHFFFAOYSA-N
MW336.53 g/mol
LogP2.91
Rot. Bonds5

About 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane

1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 3865678) has the molecular formula C16H24N4S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID3865678
Molecular FormulaC16H24N4S2
Molecular Weight336.53 g/mol
Exact Mass336.14
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCSc1ccc(CN2CCCN(Cc3nccn3C)CC2)s1
InChIInChI=1S/C16H24N4S2/c1-18-9-6-17-15(18)13-20-8-3-7-19(10-11-20)12-14-4-5-16(21-2)22-14/h4-6,9H,3,7-8,10-13H2,1-2H3
InChIKeyNNEQZYYUQMQHPZ-UHFFFAOYSA-N
XLogP2.91
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane with MolForge

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Related Compounds

1-[(5-methylsulfanylthiophen-2-yl)methyl]azetidine
CID 130877389
1-[(1-methylimidazol-2-yl)methyl]-4-[[5-[(2R)-oxolan-2-yl]thiophen-2-yl]methyl]piperazine
CID 99951233
1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 77080320
N-methyl-3-(1-methylimidazol-2-yl)-N-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]propan-1-amine
CID 77098175
N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3808146
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 63295696
1-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95311644
1-(1-adamantyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
CID 70755285
4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
3,3-dimethyl-1-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane
CID 64949409
N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 3868709
1-[(1-methylimidazol-2-yl)methyl]-4-[2-(2-methylphenyl)ethyl]piperazine
CID 46984988

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane (CID 3865678) is 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane is CSc1ccc(CN2CCCN(Cc3nccn3C)CC2)s1.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is NNEQZYYUQMQHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S2/c1-18-9-6-17-15(18)13-20-8-3-7-19(10-11-20)12-14-4-5-16(21-2)22-14/h4-6,9H,3,7-8,10-13H2,1-2H3.
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane?
1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 336.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 3865678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).