2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide

C22H17ClFN3O3S — CID 43967841

IUPAC2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3Cl)nc12
InChIInChI=1S/C22H17ClFN3O3S/c1-29-17-7-8-18(30-2)20-19(17)26-22(31-20)27(12-13-4-3-9-25-11-13)21(28)15-6-5-14(24)10-16(15)23/h3-11H,12H2,1-2H3
InChIKeyNVFPMZYNBDPLPK-UHFFFAOYSA-N
MW457.91 g/mol
LogP5.35
Rot. Bonds6

About 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide

2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43967841) has the molecular formula C22H17ClFN3O3S and a molecular weight of 457.91 g/mol. Its IUPAC name is 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43967841
Molecular FormulaC22H17ClFN3O3S
Molecular Weight457.91 g/mol
Exact Mass457.07
IUPAC Name2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3Cl)nc12
InChIInChI=1S/C22H17ClFN3O3S/c1-29-17-7-8-18(30-2)20-19(17)26-22(31-20)27(12-13-4-3-9-25-11-13)21(28)15-6-5-14(24)10-16(15)23/h3-11H,12H2,1-2H3
InChIKeyNVFPMZYNBDPLPK-UHFFFAOYSA-N
XLogP5.35
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43967868
2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996119
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572640
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 16802787
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508365
4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996101
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
CID 43995120
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966998
4-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41019013
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4-diethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966958
N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41115410
2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995614

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 43967841) is 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3Cl)nc12.
What is the InChIKey of 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is NVFPMZYNBDPLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O3S/c1-29-17-7-8-18(30-2)20-19(17)26-22(31-20)27(12-13-4-3-9-25-11-13)21(28)15-6-5-14(24)10-16(15)23/h3-11H,12H2,1-2H3.
What are the key properties of 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide?
2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 457.91 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43967841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).