[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C15H20N2O2S — CID 61075998

IUPAC[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C15H20N2O2S/c1-16-8-4-9-17(11-10-16)15(19)14-7-6-13(20-14)5-2-3-12-18/h6-7,18H,3-4,8-12H2,1H3
InChIKeyDUWPHYAPHWERIB-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.26
Rot. Bonds2

About [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 61075998) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID61075998
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(C#CCCO)s2)CC1
InChIInChI=1S/C15H20N2O2S/c1-16-8-4-9-17(11-10-16)15(19)14-7-6-13(20-14)5-2-3-12-18/h6-7,18H,3-4,8-12H2,1H3
InChIKeyDUWPHYAPHWERIB-UHFFFAOYSA-N
XLogP1.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-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

1-[4-[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 61075447
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407244
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106837182
(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61076343
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 61439390
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-propylpiperidin-1-yl)methanone
CID 62206161
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 107458060
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394275
(4-ethoxypiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61216696
(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63605293
(2-ethylpyrrolidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61077090
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 61075998) is [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(C#CCCO)s2)CC1.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is DUWPHYAPHWERIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-16-8-4-9-17(11-10-16)15(19)14-7-6-13(20-14)5-2-3-12-18/h6-7,18H,3-4,8-12H2,1H3.
What are the key properties of [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 292.40 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 61075998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).