N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride

C23H30ClN3OS2 — CID 44932137

IUPACN-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-6-28-19-12-10-18(11-13-19)22(27)26(15-7-14-25(4)5)23-24-20-16(2)8-9-17(3)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H
InChIKeyMKTSSMSKKWCEHY-UHFFFAOYSA-N
MW464.10 g/mol
LogP6.05
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44932137) has the molecular formula C23H30ClN3OS2 and a molecular weight of 464.10 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
PubChem CID44932137
Molecular FormulaC23H30ClN3OS2
Molecular Weight464.10 g/mol
Exact Mass463.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-6-28-19-12-10-18(11-13-19)22(27)26(15-7-14-25(4)5)23-24-20-16(2)8-9-17(3)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H
InChIKeyMKTSSMSKKWCEHY-UHFFFAOYSA-N
XLogP6.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44932136
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928444
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44932522
N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046808
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43964690
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928466
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937865
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44931931
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44928449
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41046521
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44928243
N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41046744

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride (CID 44932137) is N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is CCSc1ccc(C(=O)N(CCCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is MKTSSMSKKWCEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2.ClH/c1-6-28-19-12-10-18(11-13-19)22(27)26(15-7-14-25(4)5)23-24-20-16(2)8-9-17(3)21(20)29-23;/h8-13H,6-7,14-15H2,1-5H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 464.10 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44932137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).