N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine

C15H15ClN2S2 — CID 115680127

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2sc3ccccc3c2Cl)s1
InChIInChI=1S/C15H15ClN2S2/c1-9-7-18-15(19-9)10(2)17-8-13-14(16)11-5-3-4-6-12(11)20-13/h3-7,10,17H,8H2,1-2H3
InChIKeyGTADVJMYQCAFOL-UHFFFAOYSA-N
MW322.89 g/mol
LogP5.17
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 115680127) has the molecular formula C15H15ClN2S2 and a molecular weight of 322.89 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID115680127
Molecular FormulaC15H15ClN2S2
Molecular Weight322.89 g/mol
Exact Mass322.04
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2sc3ccccc3c2Cl)s1
InChIInChI=1S/C15H15ClN2S2/c1-9-7-18-15(19-9)10(2)17-8-13-14(16)11-5-3-4-6-12(11)20-13/h3-7,10,17H,8H2,1-2H3
InChIKeyGTADVJMYQCAFOL-UHFFFAOYSA-N
XLogP5.17
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.89
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-chloro-1,3-thiazol-2-yl)ethyl]-1,2-benzothiazol-5-amine
CID 164613198
(1S)-1-(5-methylthiophen-2-yl)-N-[(5-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 97157491
(2-Chloro-6-fluorophenyl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43558976
N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-thiophen-2-ylmethanamine
CID 53271644
N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 102610264
1-(2-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103786276
1-(3-chloro-4-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103786321
1-(2,6-dichloro-3-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103786339
1-(2-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103787048
1-(3-chloro-4-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103787094
1-(2,6-dichloro-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103787112
1-(4-chloro-3-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103881412

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine (CID 115680127) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine is Cc1cnc(C(C)NCc2sc3ccccc3c2Cl)s1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is GTADVJMYQCAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S2/c1-9-7-18-15(19-9)10(2)17-8-13-14(16)11-5-3-4-6-12(11)20-13/h3-7,10,17H,8H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 322.89 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 115680127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).