2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride

C20H22Cl3N3O2S2 — CID 44932886

IUPAC2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride
SMILESCCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc12.Cl
InChIInChI=1S/C20H21Cl2N3O2S2.ClH/c1-2-13-4-3-5-15-17(13)23-20(28-15)25(7-6-24-8-10-27-11-9-24)19(26)14-12-16(21)29-18(14)22;/h3-5,12H,2,6-11H2,1H3;1H
InChIKeyTWRROHSVBHULHW-UHFFFAOYSA-N
MW506.91 g/mol
LogP5.63
Rot. Bonds6

About 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride

2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride (PubChem CID 44932886) has the molecular formula C20H22Cl3N3O2S2 and a molecular weight of 506.91 g/mol. Its IUPAC name is 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride
PubChem CID44932886
Molecular FormulaC20H22Cl3N3O2S2
Molecular Weight506.91 g/mol
Exact Mass505.02
IUPAC Name2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride
SMILESCCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc12.Cl
InChIInChI=1S/C20H21Cl2N3O2S2.ClH/c1-2-13-4-3-5-15-17(13)23-20(28-15)25(7-6-24-8-10-27-11-9-24)19(26)14-12-16(21)29-18(14)22;/h3-5,12H,2,6-11H2,1H3;1H
InChIKeyTWRROHSVBHULHW-UHFFFAOYSA-N
XLogP5.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide
CID 25319285
4-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29068895
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583071
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998574
1-ethyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide;hydrochloride
CID 71780056
2,5-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
CID 29138009
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 29137496
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 18583062
2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
CID 29137942
2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933068
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 7622394
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenoxyacetamide
CID 7622403

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride?
The IUPAC name of 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride (CID 44932886) is 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride is CCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc12.Cl.
What is the InChIKey of 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride?
The InChIKey is TWRROHSVBHULHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S2.ClH/c1-2-13-4-3-5-15-17(13)23-20(28-15)25(7-6-24-8-10-27-11-9-24)19(26)14-12-16(21)29-18(14)22;/h3-5,12H,2,6-11H2,1H3;1H.
What are the key properties of 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride?
2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride has a molecular weight of 506.91 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 44932886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).