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

C22H27Cl2N3O2S2 — CID 44937359

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
SMILESCOc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C22H26ClN3O2S2.ClH/c1-25(2)13-5-14-26(22-24-21-18(23)6-4-7-19(21)30-22)20(27)12-15-29-17-10-8-16(28-3)9-11-17;/h4,6-11H,5,12-15H2,1-3H3;1H
InChIKeyPDEWMBOUCUGLLY-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.85
Rot. Bonds10

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 44937359) has the molecular formula C22H27Cl2N3O2S2 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
PubChem CID44937359
Molecular FormulaC22H27Cl2N3O2S2
Molecular Weight500.52 g/mol
Exact Mass499.09
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
SMILESCOc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C22H26ClN3O2S2.ClH/c1-25(2)13-5-14-26(22-24-21-18(23)6-4-7-19(21)30-22)20(27)12-15-29-17-10-8-16(28-3)9-11-17;/h4,6-11H,5,12-15H2,1-3H3;1H
InChIKeyPDEWMBOUCUGLLY-UHFFFAOYSA-N
XLogP5.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931770
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44937265
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085713
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937551
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931835
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44932535
3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
CID 44931813
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]propanamide
CID 43965365
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 41026283
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 7512310

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride (CID 44937359) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride is COc1ccc(SCCC(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is PDEWMBOUCUGLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S2.ClH/c1-25(2)13-5-14-26(22-24-21-18(23)6-4-7-19(21)30-22)20(27)12-15-29-17-10-8-16(28-3)9-11-17;/h4,6-11H,5,12-15H2,1-3H3;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 500.52 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44937359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).