3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C29H39N3O6S — CID 43999599

IUPAC3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCOc1cc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc(OCC)c1OCC
InChIInChI=1S/C29H39N3O6S/c1-6-36-23-18-21(19-24(37-7-2)26(23)38-8-3)28(33)32(13-9-12-31-14-16-35-17-15-31)29-30-25-22(34-5)11-10-20(4)27(25)39-29/h10-11,18-19H,6-9,12-17H2,1-5H3
InChIKeySOFDDCDKQVYQJO-UHFFFAOYSA-N
MW557.71 g/mol
LogP5.18
Rot. Bonds13

About 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999599) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43999599
Molecular FormulaC29H39N3O6S
Molecular Weight557.71 g/mol
Exact Mass557.26
IUPAC Name3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCOc1cc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc(OCC)c1OCC
InChIInChI=1S/C29H39N3O6S/c1-6-36-23-18-21(19-24(37-7-2)26(23)38-8-3)28(33)32(13-9-12-31-14-16-35-17-15-31)29-30-25-22(34-5)11-10-20(4)27(25)39-29/h10-11,18-19H,6-9,12-17H2,1-5H3
InChIKeySOFDDCDKQVYQJO-UHFFFAOYSA-N
XLogP5.18
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072973
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581881
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide
CID 43999589
4-cyano-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581885
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
CID 43999597
3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935355
4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999603
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998599
2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936605
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899787

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999599) is 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCOc1cc(C(=O)N(CCCN2CCOCC2)c2nc3c(OC)ccc(C)c3s2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is SOFDDCDKQVYQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-6-36-23-18-21(19-24(37-7-2)26(23)38-8-3)28(33)32(13-9-12-31-14-16-35-17-15-31)29-30-25-22(34-5)11-10-20(4)27(25)39-29/h10-11,18-19H,6-9,12-17H2,1-5H3.
What are the key properties of 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 557.71 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).