N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride

C22H27Cl2N3O4S — CID 44930490

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
SMILESCOc1cc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc(OC)c1OC.Cl
InChIInChI=1S/C22H26ClN3O4S.ClH/c1-25(2)10-7-11-26(22-24-19-15(23)8-6-9-18(19)31-22)21(27)14-12-16(28-3)20(30-5)17(13-14)29-4;/h6,8-9,12-13H,7,10-11H2,1-5H3;1H
InChIKeyMFGJXQVWGJXWPR-UHFFFAOYSA-N
MW500.45 g/mol
LogP5.00
Rot. Bonds9

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride (PubChem CID 44930490) has the molecular formula C22H27Cl2N3O4S and a molecular weight of 500.45 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
PubChem CID44930490
Molecular FormulaC22H27Cl2N3O4S
Molecular Weight500.45 g/mol
Exact Mass499.11
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
SMILESCOc1cc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc(OC)c1OC.Cl
InChIInChI=1S/C22H26ClN3O4S.ClH/c1-25(2)10-7-11-26(22-24-19-15(23)8-6-9-18(19)31-22)21(27)14-12-16(28-3)20(30-5)17(13-14)29-4;/h6,8-9,12-13H,7,10-11H2,1-5H3;1H
InChIKeyMFGJXQVWGJXWPR-UHFFFAOYSA-N
XLogP5.00
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethoxybenzamide
CID 16808820
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16799100
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 7208241
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethoxybenzamide
CID 7208911
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
CID 41347706
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide;hydrochloride
CID 44923934
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-1-carboxamide;hydrochloride
CID 44930542
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44894517
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
CID 7580318
4-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963928
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 16847905

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride (CID 44930490) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride is COc1cc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc(OC)c1OC.Cl.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride?
The InChIKey is MFGJXQVWGJXWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S.ClH/c1-25(2)10-7-11-26(22-24-19-15(23)8-6-9-18(19)31-22)21(27)14-12-16(28-3)20(30-5)17(13-14)29-4;/h6,8-9,12-13H,7,10-11H2,1-5H3;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride has a molecular weight of 500.45 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride is sourced from PubChem (CID 44930490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).