N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide

C24H29N3O2S2 — CID 29138694

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCSc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C24H29N3O2S2/c1-4-30-20-7-5-6-19(16-20)23(28)27(11-10-26-12-14-29-15-13-26)24-25-22-18(3)17(2)8-9-21(22)31-24/h5-9,16H,4,10-15H2,1-3H3
InChIKeyBFSCHWWVEMAYHS-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.00
Rot. Bonds7

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29138694) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29138694
Molecular FormulaC24H29N3O2S2
Molecular Weight455.65 g/mol
Exact Mass455.17
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCSc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C24H29N3O2S2/c1-4-30-20-7-5-6-19(16-20)23(28)27(11-10-26-12-14-29-15-13-26)24-25-22-18(3)17(2)8-9-21(22)31-24/h5-9,16H,4,10-15H2,1-3H3
InChIKeyBFSCHWWVEMAYHS-UHFFFAOYSA-N
XLogP5.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583478
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900552
5-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 29138649
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 7622925
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 7622932
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 29138709
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-propan-2-ylsulfanylbenzamide
CID 43963282
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29159393
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073460
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-difluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43997420
4-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138578
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29271025

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide (CID 29138694) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide is CCSc1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)c1.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is BFSCHWWVEMAYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-4-30-20-7-5-6-19(16-20)23(28)27(11-10-26-12-14-29-15-13-26)24-25-22-18(3)17(2)8-9-21(22)31-24/h5-9,16H,4,10-15H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 455.65 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29138694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).