2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide

C22H24ClN3O4S — CID 41107494

IUPAC2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)Cc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C22H24ClN3O4S/c1-25(2)9-4-10-26(19(27)12-14-5-7-16-18(11-14)30-13-29-16)22-24-20-17(28-3)8-6-15(23)21(20)31-22/h5-8,11H,4,9-10,12-13H2,1-3H3
InChIKeyUKEZPONEAZVFPO-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.21
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 41107494) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
PubChem CID41107494
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)Cc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C22H24ClN3O4S/c1-25(2)9-4-10-26(19(27)12-14-5-7-16-18(11-14)30-13-29-16)22-24-20-17(28-3)8-6-15(23)21(20)31-22/h5-8,11H,4,9-10,12-13H2,1-3H3
InChIKeyUKEZPONEAZVFPO-UHFFFAOYSA-N
XLogP4.21
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44917768
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959400
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylacetamide
CID 41341376
2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995034
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 43965171
5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide
CID 41348574
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41107332
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
CID 43964808
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
CID 43964654
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 44927455

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide (CID 41107494) is 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)Cc3ccc4c(c3)OCO4)nc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is UKEZPONEAZVFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-25(2)9-4-10-26(19(27)12-14-5-7-16-18(11-14)30-13-29-16)22-24-20-17(28-3)8-6-15(23)21(20)31-22/h5-8,11H,4,9-10,12-13H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 461.97 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 41107494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).