N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide

C20H20ClF2N3O2S — CID 43964654

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc(F)cc3F)nc12
InChIInChI=1S/C20H20ClF2N3O2S/c1-25(2)9-4-10-26(19(27)13-6-5-12(22)11-15(13)23)20-24-17-16(28-3)8-7-14(21)18(17)29-20/h5-8,11H,4,9-10H2,1-3H3
InChIKeyKXGPQJXEFPRXQX-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.84
Rot. Bonds7

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide (PubChem CID 43964654) has the molecular formula C20H20ClF2N3O2S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
PubChem CID43964654
Molecular FormulaC20H20ClF2N3O2S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc(F)cc3F)nc12
InChIInChI=1S/C20H20ClF2N3O2S/c1-25(2)9-4-10-26(19(27)13-6-5-12(22)11-15(13)23)20-24-17-16(28-3)8-7-14(21)18(17)29-20/h5-8,11H,4,9-10H2,1-3H3
InChIKeyKXGPQJXEFPRXQX-UHFFFAOYSA-N
XLogP4.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
CID 43961014
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
CID 41076672
2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995034
2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43965197
2,4-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348550
2,4-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44938572
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
CID 43964653
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964705
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide
CID 43964570

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide (CID 43964654) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc(F)cc3F)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide?
The InChIKey is KXGPQJXEFPRXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2S/c1-25(2)9-4-10-26(19(27)13-6-5-12(22)11-15(13)23)20-24-17-16(28-3)8-7-14(21)18(17)29-20/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide has a molecular weight of 439.92 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide is sourced from PubChem (CID 43964654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).