N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide

C20H22ClN3OS2 — CID 7580318

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C20H22ClN3OS2/c1-23(2)12-5-13-24(19(25)14-8-10-15(26-3)11-9-14)20-22-18-16(21)6-4-7-17(18)27-20/h4,6-11H,5,12-13H2,1-3H3
InChIKeyPFOPPFMYJQBSMO-UHFFFAOYSA-N
MW420.00 g/mol
LogP5.27
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide (PubChem CID 7580318) has the molecular formula C20H22ClN3OS2 and a molecular weight of 420.00 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
PubChem CID7580318
Molecular FormulaC20H22ClN3OS2
Molecular Weight420.00 g/mol
Exact Mass419.09
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C20H22ClN3OS2/c1-23(2)12-5-13-24(19(25)14-8-10-15(26-3)11-9-14)20-22-18-16(21)6-4-7-17(18)27-20/h4,6-11H,5,12-13H2,1-3H3
InChIKeyPFOPPFMYJQBSMO-UHFFFAOYSA-N
XLogP5.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.00
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963928
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]-3,4-dimethoxybenzamide
CID 16808820
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460617
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide
CID 7580403
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-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44930490
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-1-carboxamide;hydrochloride
CID 44930542
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 41343947
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylacetamide
CID 7512489
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 7208241

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide (CID 7580318) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide?
The InChIKey is PFOPPFMYJQBSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS2/c1-23(2)12-5-13-24(19(25)14-8-10-15(26-3)11-9-14)20-22-18-16(21)6-4-7-17(18)27-20/h4,6-11H,5,12-13H2,1-3H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide has a molecular weight of 420.00 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 7580318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).