2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H16ClN3OS — CID 106414187

IUPAC2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1noc(CCNC2CCCc3sc(Cl)cc32)n1
InChIInChI=1S/C13H16ClN3OS/c1-8-16-13(18-17-8)5-6-15-10-3-2-4-11-9(10)7-12(14)19-11/h7,10,15H,2-6H2,1H3
InChIKeyXJGBRFSPWAQHRJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.30
Rot. Bonds4

About 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 106414187) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID106414187
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1noc(CCNC2CCCc3sc(Cl)cc32)n1
InChIInChI=1S/C13H16ClN3OS/c1-8-16-13(18-17-8)5-6-15-10-3-2-4-11-9(10)7-12(14)19-11/h7,10,15H,2-6H2,1H3
InChIKeyXJGBRFSPWAQHRJ-UHFFFAOYSA-N
XLogP3.30
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine 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

2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103004985
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690585
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689889
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylethanesulfonamide
CID 114174798
2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114183262
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693
4,4-dimethyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]cycloheptan-1-amine
CID 106414159
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]cyclohex-2-en-1-amine
CID 106417007
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687043

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 106414187) is 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1noc(CCNC2CCCc3sc(Cl)cc32)n1.
What is the InChIKey of 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XJGBRFSPWAQHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8-16-13(18-17-8)5-6-15-10-3-2-4-11-9(10)7-12(14)19-11/h7,10,15H,2-6H2,1H3.
What are the key properties of 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 297.81 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 106414187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).