3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

C19H28N2OS — CID 50970091

IUPAC3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C19H28N2OS/c22-13-4-6-17-14-19(23-16-17)15-20-9-5-10-21(12-11-20)18-7-2-1-3-8-18/h14,16,18,22H,1-3,5,7-13,15H2
InChIKeyULTGROSOMURPHK-UHFFFAOYSA-N
MW332.51 g/mol
LogP2.93
Rot. Bonds3

About 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 50970091) has the molecular formula C19H28N2OS and a molecular weight of 332.51 g/mol. Its IUPAC name is 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID50970091
Molecular FormulaC19H28N2OS
Molecular Weight332.51 g/mol
Exact Mass332.19
IUPAC Name3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C19H28N2OS/c22-13-4-6-17-14-19(23-16-17)15-20-9-5-10-21(12-11-20)18-7-2-1-3-8-18/h14,16,18,22H,1-3,5,7-13,15H2
InChIKeyULTGROSOMURPHK-UHFFFAOYSA-N
XLogP2.93
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol with MolForge

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Related Compounds

3-(5-{[(2-Azepan-1-ylethyl)(methyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol
CID 131908500
3-[5-(3,9-Diazaspiro[5.6]dodec-9-ylmethyl)-3-thienyl]prop-2-yn-1-ol
CID 56708738
3-(5-{[(3-Phenylprop-2-yn-1-yl)(propyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol
CID 46988663
3-[5-[[[(2S)-butan-2-yl]-(thiophen-3-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 52381383
3-[5-[[[(2S)-butan-2-yl]-(3-phenylprop-2-ynyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 52399213
3-[5-[[[(2R)-1-ethylpiperidin-2-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164632155
3-[5-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 61744106
3-[5-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 62967548
3-[5-[[1-(2-Fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 62985388
3-[2-[[1-(2-Fluorophenyl)ethyl-methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 62985562
3-(5-{[4-(2-Fluorobenzyl)-1,4-diazepan-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol
CID 131901667
3-(5-{[4-(4-Fluorobenzyl)piperazin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol
CID 131938348

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 50970091) is 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CCCN(C3CCCCC3)CC2)c1.
What is the InChIKey of 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is ULTGROSOMURPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS/c22-13-4-6-17-14-19(23-16-17)15-20-9-5-10-21(12-11-20)18-7-2-1-3-8-18/h14,16,18,22H,1-3,5,7-13,15H2.
What are the key properties of 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 332.51 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 50970091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).