5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole

C14H17ClN2OS — CID 155545584

IUPAC5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
SMILESClc1ccc2oc(SCCCN3CCCC3)nc2c1
InChIInChI=1S/C14H17ClN2OS/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2
InChIKeyZOIWRTIQDBEQGF-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.06
Rot. Bonds5

About 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole

5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole (PubChem CID 155545584) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
PubChem CID155545584
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
SMILESClc1ccc2oc(SCCCN3CCCC3)nc2c1
InChIInChI=1S/C14H17ClN2OS/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2
InChIKeyZOIWRTIQDBEQGF-UHFFFAOYSA-N
XLogP4.06
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole 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-Chloro-2-methylbenzoxazole
CID 29510
5-Chlorobenzoxazole
CID 28398
1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
2-(1,3-Benzoxazol-2-ylsulfanyl)acetonitrile
CID 2819294
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949386
2-[[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]thio]benzoxazole
CID 24949534
2-[[6-[4-(2-Methoxyphenyl)-1-piperazinyl]hexyl]thio]benzoxazole
CID 24949535
5-Chloro-2-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949696
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethan-1-one
CID 774032
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3653012
2-(1,3-Benzoxazol-2-ylsulfanyl)ethanamine
CID 434526
2-[(5-Chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(morpholin-4-yl)ethanone
CID 975667

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole (CID 155545584) is 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole is Clc1ccc2oc(SCCCN3CCCC3)nc2c1.
What is the InChIKey of 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole?
The InChIKey is ZOIWRTIQDBEQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c15-11-4-5-13-12(10-11)16-14(18-13)19-9-3-8-17-6-1-2-7-17/h4-5,10H,1-3,6-9H2.
What are the key properties of 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole?
5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole has a molecular weight of 296.82 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 155545584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).