N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide

C22H20ClN3O2S2 — CID 29137416

IUPACN-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(CCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C22H20ClN3O2S2/c23-19-15-5-1-3-7-17(15)29-20(19)21(27)26(10-9-25-11-13-28-14-12-25)22-24-16-6-2-4-8-18(16)30-22/h1-8H,9-14H2
InChIKeyWATYUDWGRZGFDN-UHFFFAOYSA-N
MW458.01 g/mol
LogP5.14
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide

N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 29137416) has the molecular formula C22H20ClN3O2S2 and a molecular weight of 458.01 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
PubChem CID29137416
Molecular FormulaC22H20ClN3O2S2
Molecular Weight458.01 g/mol
Exact Mass457.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(CCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C22H20ClN3O2S2/c23-19-15-5-1-3-7-17(15)29-20(19)21(27)26(10-9-25-11-13-28-14-12-25)22-24-16-6-2-4-8-18(16)30-22/h1-8H,9-14H2
InChIKeyWATYUDWGRZGFDN-UHFFFAOYSA-N
XLogP5.14
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 43999856
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 29138423
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 44922652
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 7622272
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,2-oxazole-5-carboxamide;hydrochloride
CID 45283963
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 43997109
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 29137430
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 29138774
N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900146
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 43997067

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide (CID 29137416) is N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide is O=C(c1sc2ccccc2c1Cl)N(CCN1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WATYUDWGRZGFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S2/c23-19-15-5-1-3-7-17(15)29-20(19)21(27)26(10-9-25-11-13-28-14-12-25)22-24-16-6-2-4-8-18(16)30-22/h1-8H,9-14H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 458.01 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 29137416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).