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

C20H21ClFN3O2S — CID 41076672

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccccc3F)nc12
InChIInChI=1S/C20H21ClFN3O2S/c1-24(2)11-6-12-25(19(26)13-7-4-5-8-15(13)22)20-23-17-16(27-3)10-9-14(21)18(17)28-20/h4-5,7-10H,6,11-12H2,1-3H3
InChIKeyFCGZOYRPHOBFRM-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.70
Rot. Bonds7

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide (PubChem CID 41076672) has the molecular formula C20H21ClFN3O2S and a molecular weight of 421.93 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
PubChem CID41076672
Molecular FormulaC20H21ClFN3O2S
Molecular Weight421.93 g/mol
Exact Mass421.10
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccccc3F)nc12
InChIInChI=1S/C20H21ClFN3O2S/c1-24(2)11-6-12-25(19(26)13-7-4-5-8-15(13)22)20-23-17-16(27-3)10-9-14(21)18(17)28-20/h4-5,7-10H,6,11-12H2,1-3H3
InChIKeyFCGZOYRPHOBFRM-UHFFFAOYSA-N
XLogP4.70
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.70
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-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
CID 43964654
2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995034
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]-2-(2-fluorophenoxy)acetamide
CID 43964570
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,4-difluorobenzamide
CID 43961014
N-[3-(dimethylamino)propyl]-2-fluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512342
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide
CID 41046700
2,4-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348550
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-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
2,4-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44938572

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide (CID 41076672) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccccc3F)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide?
The InChIKey is FCGZOYRPHOBFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2S/c1-24(2)11-6-12-25(19(26)13-7-4-5-8-15(13)22)20-23-17-16(27-3)10-9-14(21)18(17)28-20/h4-5,7-10H,6,11-12H2,1-3H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide has a molecular weight of 421.93 g/mol, XLogP of 4.70, 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-fluorobenzamide is sourced from PubChem (CID 41076672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).