4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

C16H23NOS — CID 55249794

IUPAC4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC1CCCN(Cc2cc(C#CCCO)cs2)CC1
InChIInChI=1S/C16H23NOS/c1-14-5-4-8-17(9-7-14)12-16-11-15(13-19-16)6-2-3-10-18/h11,13-14,18H,3-5,7-10,12H2,1H3
InChIKeyKHGHQVCVFLPIAB-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.10
Rot. Bonds3

About 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 55249794) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID55249794
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCC1CCCN(Cc2cc(C#CCCO)cs2)CC1
InChIInChI=1S/C16H23NOS/c1-14-5-4-8-17(9-7-14)12-16-11-15(13-19-16)6-2-3-10-18/h11,13-14,18H,3-5,7-10,12H2,1H3
InChIKeyKHGHQVCVFLPIAB-UHFFFAOYSA-N
XLogP3.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 103197962
4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 63159381
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158728
4-[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 107394526
4-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81219215
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690045
7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79096592
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131909002
1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 62942640
2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]cyclohexan-1-ol
CID 102636228
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
CID 63770101

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (CID 55249794) is 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is CC1CCCN(Cc2cc(C#CCCO)cs2)CC1.
What is the InChIKey of 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is KHGHQVCVFLPIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-14-5-4-8-17(9-7-14)12-16-11-15(13-19-16)6-2-3-10-18/h11,13-14,18H,3-5,7-10,12H2,1H3.
What are the key properties of 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 277.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 55249794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).