N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide

C20H22ClN3O3S — CID 7208241

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-23(2)10-11-24(20-22-18-14(21)6-5-7-17(18)28-20)19(25)13-8-9-15(26-3)16(12-13)27-4/h5-9,12H,10-11H2,1-4H3
InChIKeyRLDVXRFQYPGNTL-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.18
Rot. Bonds7

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide (PubChem CID 7208241) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
PubChem CID7208241
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-23(2)10-11-24(20-22-18-14(21)6-5-7-17(18)28-20)19(25)13-8-9-15(26-3)16(12-13)27-4/h5-9,12H,10-11H2,1-4H3
InChIKeyRLDVXRFQYPGNTL-UHFFFAOYSA-N
XLogP4.18
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.18
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-dimethoxybenzamide
CID 16808820
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide;hydrochloride
CID 44923755
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]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44930490
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 41343947
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923933
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-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44923980
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethoxybenzamide
CID 7208911
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44923696
2,5-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41343915
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
CID 7580318

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide (CID 7208241) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1OC.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide?
The InChIKey is RLDVXRFQYPGNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-23(2)10-11-24(20-22-18-14(21)6-5-7-17(18)28-20)19(25)13-8-9-15(26-3)16(12-13)27-4/h5-9,12H,10-11H2,1-4H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide has a molecular weight of 419.93 g/mol, XLogP of 4.18, 7 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-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 7208241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).