1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane

C12H19ClN2S — CID 64870175

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCC1CN(Cc2ccc(Cl)s2)C(C)CCN1
InChIInChI=1S/C12H19ClN2S/c1-9-7-15(10(2)5-6-14-9)8-11-3-4-12(13)16-11/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyITQMYXYGVBMPFQ-UHFFFAOYSA-N
MW258.82 g/mol
LogP2.97
Rot. Bonds2

About 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane

1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane (PubChem CID 64870175) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane
PubChem CID64870175
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane
SMILESCC1CN(Cc2ccc(Cl)s2)C(C)CCN1
InChIInChI=1S/C12H19ClN2S/c1-9-7-15(10(2)5-6-14-9)8-11-3-4-12(13)16-11/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyITQMYXYGVBMPFQ-UHFFFAOYSA-N
XLogP2.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane (CID 64870175) is 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane is CC1CN(Cc2ccc(Cl)s2)C(C)CCN1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane?
The InChIKey is ITQMYXYGVBMPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-9-7-15(10(2)5-6-14-9)8-11-3-4-12(13)16-11/h3-4,9-10,14H,5-8H2,1-2H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane?
1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane has a molecular weight of 258.82 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64870175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).