N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

C21H22Cl2N4OS — CID 44932421

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(C#N)cc3)nc12.Cl
InChIInChI=1S/C21H21ClN4OS.ClH/c1-14-11-17(22)12-18-19(14)24-21(28-18)26(10-4-9-25(2)3)20(27)16-7-5-15(13-23)6-8-16;/h5-8,11-12H,4,9-10H2,1-3H3;1H
InChIKeyDDPAEQUGPRPDLX-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.15
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (PubChem CID 44932421) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
PubChem CID44932421
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(C#N)cc3)nc12.Cl
InChIInChI=1S/C21H21ClN4OS.ClH/c1-14-11-17(22)12-18-19(14)24-21(28-18)26(10-4-9-25(2)3)20(27)16-7-5-15(13-23)6-8-16;/h5-8,11-12H,4,9-10H2,1-3H3;1H
InChIKeyDDPAEQUGPRPDLX-UHFFFAOYSA-N
XLogP5.15
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
N-(6-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16799056
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44932522
4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 7512959
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44929036
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44932419
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-methylsulfanylbenzamide;hydrochloride
CID 44932517
2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
CID 43965570
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44932418
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride
CID 44932462
4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512601

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (CID 44932421) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(C#N)cc3)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The InChIKey is DDPAEQUGPRPDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS.ClH/c1-14-11-17(22)12-18-19(14)24-21(28-18)26(10-4-9-25(2)3)20(27)16-7-5-15(13-23)6-8-16;/h5-8,11-12H,4,9-10H2,1-3H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride has a molecular weight of 449.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 44932421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).