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

C12H20N2S — CID 65245916

IUPAC1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1cc(CN2CCCNCC2)sc1C
InChIInChI=1S/C12H20N2S/c1-10-8-12(15-11(10)2)9-14-6-3-4-13-5-7-14/h8,13H,3-7,9H2,1-2H3
InChIKeyHYXLIJLKAMYCKR-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.16
Rot. Bonds2

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

1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 65245916) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID65245916
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCc1cc(CN2CCCNCC2)sc1C
InChIInChI=1S/C12H20N2S/c1-10-8-12(15-11(10)2)9-14-6-3-4-13-5-7-14/h8,13H,3-7,9H2,1-2H3
InChIKeyHYXLIJLKAMYCKR-UHFFFAOYSA-N
XLogP2.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chloro-5-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 83899939
1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 24704411
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,4-diazepane;hydrochloride
CID 120834301
9-[(4,5-dimethylthiophen-2-yl)methyl]-6,9-diazaspiro[4.5]decane
CID 65245766
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole
CID 121209349
N-(1-adamantylmethyl)-2-methyl-5-(piperazin-1-ylmethyl)thiophene-3-carboxamide
CID 23729878
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-2-piperazin-1-ylpropan-1-amine
CID 80550247
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
[1-[(4,5-dimethylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanamine
CID 65243540

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane (CID 65245916) is 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane is Cc1cc(CN2CCCNCC2)sc1C.
What is the InChIKey of 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is HYXLIJLKAMYCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-10-8-12(15-11(10)2)9-14-6-3-4-13-5-7-14/h8,13H,3-7,9H2,1-2H3.
What are the key properties of 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane?
1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 224.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 65245916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).