N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide

C24H22ClN3O2S — CID 41319477

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3ccc(OC(C)C)cc3)nc12
InChIInChI=1S/C24H22ClN3O2S/c1-15(2)30-20-8-6-18(7-9-20)23(29)28(14-17-5-4-10-26-13-17)24-27-22-16(3)11-19(25)12-21(22)31-24/h4-13,15H,14H2,1-3H3
InChIKeyAGPRQPHPVVWTBM-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.29
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41319477) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID41319477
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3ccc(OC(C)C)cc3)nc12
InChIInChI=1S/C24H22ClN3O2S/c1-15(2)30-20-8-6-18(7-9-20)23(29)28(14-17-5-4-10-26-13-17)24-27-22-16(3)11-19(25)12-21(22)31-24/h4-13,15H,14H2,1-3H3
InChIKeyAGPRQPHPVVWTBM-UHFFFAOYSA-N
XLogP6.29
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 43968287
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 41319443
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 43968301
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319502
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983101
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319505
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40694363
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41109630
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43968285
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995852

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide (CID 41319477) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3ccc(OC(C)C)cc3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is AGPRQPHPVVWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-15(2)30-20-8-6-18(7-9-20)23(29)28(14-17-5-4-10-26-13-17)24-27-22-16(3)11-19(25)12-21(22)31-24/h4-13,15H,14H2,1-3H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 451.98 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 41319477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).