N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide

C22H24ClN3O2S2 — CID 29138107

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCSc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H24ClN3O2S2/c1-2-29-18-6-3-16(4-7-18)21(27)26(10-9-25-11-13-28-14-12-25)22-24-19-8-5-17(23)15-20(19)30-22/h3-8,15H,2,9-14H2,1H3
InChIKeyYZOYNLDEITWNEQ-UHFFFAOYSA-N
MW462.04 g/mol
LogP5.04
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29138107) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29138107
Molecular FormulaC22H24ClN3O2S2
Molecular Weight462.04 g/mol
Exact Mass461.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCSc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H24ClN3O2S2/c1-2-29-18-6-3-16(4-7-18)21(27)26(10-9-25-11-13-28-14-12-25)22-24-19-8-5-17(23)15-20(19)30-22/h3-8,15H,2,9-14H2,1H3
InChIKeyYZOYNLDEITWNEQ-UHFFFAOYSA-N
XLogP5.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138104
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070715
4-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138055
2,5-dichloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933425
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933409
4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947487
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide
CID 29278535
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44931931
N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071436
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29159631
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 25305370

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide (CID 29138107) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide is CCSc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is YZOYNLDEITWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c1-2-29-18-6-3-16(4-7-18)21(27)26(10-9-25-11-13-28-14-12-25)22-24-19-8-5-17(23)15-20(19)30-22/h3-8,15H,2,9-14H2,1H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 462.04 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29138107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).