N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide

C22H22ClN5OS — CID 43965242

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cnc4ccccc4n3)nc12
InChIInChI=1S/C22H22ClN5OS/c1-14-9-10-15(23)20-19(14)26-22(30-20)28(12-6-11-27(2)3)21(29)18-13-24-16-7-4-5-8-17(16)25-18/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyPNLYJVQCFZVDDA-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.80
Rot. Bonds6

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide (PubChem CID 43965242) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide
PubChem CID43965242
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cnc4ccccc4n3)nc12
InChIInChI=1S/C22H22ClN5OS/c1-14-9-10-15(23)20-19(14)26-22(30-20)28(12-6-11-27(2)3)21(29)18-13-24-16-7-4-5-8-17(16)25-18/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyPNLYJVQCFZVDDA-UHFFFAOYSA-N
XLogP4.80
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
CID 43962456
methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate
CID 43964945
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 43965161
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
CID 43962649
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41341192
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
CID 43964735
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide
CID 43964861
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
CID 44928540
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-2-methylpropanamide
CID 43964497
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43964889
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
CID 41076672

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide (CID 43965242) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide is Cc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cnc4ccccc4n3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide?
The InChIKey is PNLYJVQCFZVDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-14-9-10-15(23)20-19(14)26-22(30-20)28(12-6-11-27(2)3)21(29)18-13-24-16-7-4-5-8-17(16)25-18/h4-5,7-10,13H,6,11-12H2,1-3H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 43965242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).