[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C13H20N2O2S — CID 56788646

IUPAC[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(CCCO)CC1
InChIInChI=1S/C13H20N2O2S/c16-10-3-6-14-5-2-7-15(9-8-14)13(17)12-4-1-11-18-12/h1,4,11,16H,2-3,5-10H2
InChIKeyLHVKUKVODDGOPF-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.28
Rot. Bonds4

About [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 56788646) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID56788646
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(CCCO)CC1
InChIInChI=1S/C13H20N2O2S/c16-10-3-6-14-5-2-7-15(9-8-14)13(17)12-4-1-11-18-12/h1,4,11,16H,2-3,5-10H2
InChIKeyLHVKUKVODDGOPF-UHFFFAOYSA-N
XLogP1.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 56788646) is [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCN(CCCO)CC1.
What is the InChIKey of [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is LHVKUKVODDGOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c16-10-3-6-14-5-2-7-15(9-8-14)13(17)12-4-1-11-18-12/h1,4,11,16H,2-3,5-10H2.
What are the key properties of [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 268.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 56788646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).