N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide

C24H23N3O5S2 — CID 41318952

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N(Cc2cccnc2)c2nc3cc(OC)ccc3s2)cc1
InChIInChI=1S/C24H23N3O5S2/c1-31-18-5-8-20(9-6-18)34(29,30)13-11-23(28)27(16-17-4-3-12-25-15-17)24-26-21-14-19(32-2)7-10-22(21)33-24/h3-10,12,14-15H,11,13,16H2,1-2H3
InChIKeyUXQOUPDAAAHEFR-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.11
Rot. Bonds9

About N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 41318952) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID41318952
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N(Cc2cccnc2)c2nc3cc(OC)ccc3s2)cc1
InChIInChI=1S/C24H23N3O5S2/c1-31-18-5-8-20(9-6-18)34(29,30)13-11-23(28)27(16-17-4-3-12-25-15-17)24-26-21-14-19(32-2)7-10-22(21)33-24/h3-10,12,14-15H,11,13,16H2,1-2H3
InChIKeyUXQOUPDAAAHEFR-UHFFFAOYSA-N
XLogP4.11
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41318951
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318961
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319061
3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 43968184
3,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995717
3-(4-chlorophenyl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41055676
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319240
4-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273295
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 40995711
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 43967548

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide (CID 41318952) is N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(S(=O)(=O)CCC(=O)N(Cc2cccnc2)c2nc3cc(OC)ccc3s2)cc1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is UXQOUPDAAAHEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-31-18-5-8-20(9-6-18)34(29,30)13-11-23(28)27(16-17-4-3-12-25-15-17)24-26-21-14-19(32-2)7-10-22(21)33-24/h3-10,12,14-15H,11,13,16H2,1-2H3.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 497.60 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 41318952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).