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

C15H21N3O2S — CID 107225223

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNCC#Cc1cc(C(=O)N2CCCN(CCO)CC2)cs1
InChIInChI=1S/C15H21N3O2S/c16-4-1-3-14-11-13(12-21-14)15(20)18-6-2-5-17(7-8-18)9-10-19/h11-12,19H,2,4-10,16H2
InChIKeyZXOMPTAOCQOIRB-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.20
Rot. Bonds3

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

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107225223) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107225223
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNCC#Cc1cc(C(=O)N2CCCN(CCO)CC2)cs1
InChIInChI=1S/C15H21N3O2S/c16-4-1-3-14-11-13(12-21-14)15(20)18-6-2-5-17(7-8-18)9-10-19/h11-12,19H,2,4-10,16H2
InChIKeyZXOMPTAOCQOIRB-UHFFFAOYSA-N
XLogP0.20
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79695986
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 107225221
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79696531
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
CID 79684444
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79683546
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79683949
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891752
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107218154
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107225223) is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is NCC#Cc1cc(C(=O)N2CCCN(CCO)CC2)cs1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZXOMPTAOCQOIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c16-4-1-3-14-11-13(12-21-14)15(20)18-6-2-5-17(7-8-18)9-10-19/h11-12,19H,2,4-10,16H2.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 307.42 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107225223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).