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

C23H29Cl2N3OS2 — CID 44931835

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1.Cl
InChIInChI=1S/C23H28ClN3OS2.ClH/c1-16-6-8-18(9-7-16)29-15-12-21(28)27(14-5-13-26(3)4)23-25-22-17(2)19(24)10-11-20(22)30-23;/h6-11H,5,12-15H2,1-4H3;1H
InChIKeyXDTLNVCUHKIBGW-UHFFFAOYSA-N
MW498.55 g/mol
LogP6.46
Rot. Bonds9

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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 44931835) has the molecular formula C23H29Cl2N3OS2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
PubChem CID44931835
Molecular FormulaC23H29Cl2N3OS2
Molecular Weight498.55 g/mol
Exact Mass497.11
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1.Cl
InChIInChI=1S/C23H28ClN3OS2.ClH/c1-16-6-8-18(9-7-16)29-15-12-21(28)27(14-5-13-26(3)4)23-25-22-17(2)19(24)10-11-20(22)30-23;/h6-11H,5,12-15H2,1-4H3;1H
InChIKeyXDTLNVCUHKIBGW-UHFFFAOYSA-N
XLogP6.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]propanamide
CID 43965365
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 44931833
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41026611
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931770
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44931836
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085601
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937551
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937359
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7577002
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide
CID 43965624
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 25319102

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (CID 44931835) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is Cc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1.Cl.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is XDTLNVCUHKIBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3OS2.ClH/c1-16-6-8-18(9-7-16)29-15-12-21(28)27(14-5-13-26(3)4)23-25-22-17(2)19(24)10-11-20(22)30-23;/h6-11H,5,12-15H2,1-4H3;1H.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 498.55 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44931835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).