1,4-diazepan-1-yl(thiophen-3-yl)methanone

C10H14N2OS — CID 16778101

IUPAC1,4-diazepan-1-yl(thiophen-3-yl)methanone
SMILESO=C(c1ccsc1)N1CCCNCC1
InChIInChI=1S/C10H14N2OS/c13-10(9-2-7-14-8-9)12-5-1-3-11-4-6-12/h2,7-8,11H,1,3-6H2
InChIKeyBGMZMGXAACFFEH-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.18
Rot. Bonds1

About 1,4-diazepan-1-yl(thiophen-3-yl)methanone

1,4-diazepan-1-yl(thiophen-3-yl)methanone (PubChem CID 16778101) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(thiophen-3-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl(thiophen-3-yl)methanone
PubChem CID16778101
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name1,4-diazepan-1-yl(thiophen-3-yl)methanone
SMILESO=C(c1ccsc1)N1CCCNCC1
InChIInChI=1S/C10H14N2OS/c13-10(9-2-7-14-8-9)12-5-1-3-11-4-6-12/h2,7-8,11H,1,3-6H2
InChIKeyBGMZMGXAACFFEH-UHFFFAOYSA-N
XLogP1.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(thiophen-3-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl(thiophen-3-yl)methanone (CID 16778101) is 1,4-diazepan-1-yl(thiophen-3-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl(thiophen-3-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl(thiophen-3-yl)methanone is O=C(c1ccsc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(thiophen-3-yl)methanone?
The InChIKey is BGMZMGXAACFFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c13-10(9-2-7-14-8-9)12-5-1-3-11-4-6-12/h2,7-8,11H,1,3-6H2.
What are the key properties of 1,4-diazepan-1-yl(thiophen-3-yl)methanone?
1,4-diazepan-1-yl(thiophen-3-yl)methanone has a molecular weight of 210.30 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(thiophen-3-yl)methanone is sourced from PubChem (CID 16778101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).