[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone

C15H20N2O3S — CID 107225221

IUPAC[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C#CCO)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H20N2O3S/c18-9-1-3-14-11-13(12-21-14)15(20)17-5-2-4-16(6-7-17)8-10-19/h11-12,18-19H,2,4-10H2
InChIKeyJUTVDRBIWKWJST-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.23
Rot. Bonds3

About [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone

[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone (PubChem CID 107225221) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
PubChem CID107225221
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
SMILESO=C(c1csc(C#CCO)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C15H20N2O3S/c18-9-1-3-14-11-13(12-21-14)15(20)17-5-2-4-16(6-7-17)8-10-19/h11-12,18-19H,2,4-10H2
InChIKeyJUTVDRBIWKWJST-UHFFFAOYSA-N
XLogP0.23
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107225223
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79695986
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
1-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]piperidine-4-carboxamide
CID 79692820
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891752
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylazepan-1-yl)methanone
CID 79690949
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79915673
(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79696793
[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]-(4-propylpiperidin-1-yl)methanone
CID 79696297
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 107965875

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone (CID 107225221) is [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone is O=C(c1csc(C#CCO)c1)N1CCCN(CCO)CC1.
What is the InChIKey of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
The InChIKey is JUTVDRBIWKWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-9-1-3-14-11-13(12-21-14)15(20)17-5-2-4-16(6-7-17)8-10-19/h11-12,18-19H,2,4-10H2.
What are the key properties of [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone?
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone has a molecular weight of 308.40 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone is sourced from PubChem (CID 107225221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).