N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide

C20H20ClN3O2S — CID 20889730

IUPACN-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C20H20ClN3O2S/c21-16-4-1-14(2-5-16)7-8-22-19(25)15-3-6-17-18(13-15)27-20(23-17)24-9-11-26-12-10-24/h1-6,13H,7-12H2,(H,22,25)
InChIKeySOSYFIROXZHVTK-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.76
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 20889730) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
PubChem CID20889730
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C20H20ClN3O2S/c21-16-4-1-14(2-5-16)7-8-22-19(25)15-3-6-17-18(13-15)27-20(23-17)24-9-11-26-12-10-24/h1-6,13H,7-12H2,(H,22,25)
InChIKeySOSYFIROXZHVTK-UHFFFAOYSA-N
XLogP3.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide (CID 20889730) is N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is SOSYFIROXZHVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-16-4-1-14(2-5-16)7-8-22-19(25)15-3-6-17-18(13-15)27-20(23-17)24-9-11-26-12-10-24/h1-6,13H,7-12H2,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-morpholin-4-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 20889730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).