N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide

C22H27N3O3S2 — CID 41046700

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccccc3SC)nc12
InChIInChI=1S/C22H27N3O3S2/c1-24(2)13-8-14-25(21(26)15-9-6-7-10-18(15)29-5)22-23-19-16(27-3)11-12-17(28-4)20(19)30-22/h6-7,9-12H,8,13-14H2,1-5H3
InChIKeyNCCMZVYUGOLFBY-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.63
Rot. Bonds9

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide (PubChem CID 41046700) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide
PubChem CID41046700
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccccc3SC)nc12
InChIInChI=1S/C22H27N3O3S2/c1-24(2)13-8-14-25(21(26)15-9-6-7-10-18(15)29-5)22-23-19-16(27-3)11-12-17(28-4)20(19)30-22/h6-7,9-12H,8,13-14H2,1-5H3
InChIKeyNCCMZVYUGOLFBY-UHFFFAOYSA-N
XLogP4.63
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide;hydrochloride
CID 44924846
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 44931408
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
CID 41076672
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 41348542
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44932092
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 43964321
2,4-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348550
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43965182
5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964705
4-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348532
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 43965171

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide (CID 41046700) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccccc3SC)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide?
The InChIKey is NCCMZVYUGOLFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-24(2)13-8-14-25(21(26)15-9-6-7-10-18(15)29-5)22-23-19-16(27-3)11-12-17(28-4)20(19)30-22/h6-7,9-12H,8,13-14H2,1-5H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide has a molecular weight of 445.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 41046700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).