N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide

C26H26N4O4S2 — CID 16831138

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIInChI=1S/C26H26N4O4S2/c1-18-8-13-22(34-2)23-24(18)35-26(28-23)30(17-20-7-3-4-14-27-20)25(31)19-9-11-21(12-10-19)36(32,33)29-15-5-6-16-29/h3-4,7-14H,5-6,15-17H2,1-2H3
InChIKeyOLVNBYVZOSWUJV-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.64
Rot. Bonds7

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 16831138) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID16831138
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIInChI=1S/C26H26N4O4S2/c1-18-8-13-22(34-2)23-24(18)35-26(28-23)30(17-20-7-3-4-14-27-20)25(31)19-9-11-21(12-10-19)36(32,33)29-15-5-6-16-29/h3-4,7-14H,5-6,15-17H2,1-2H3
InChIKeyOLVNBYVZOSWUJV-UHFFFAOYSA-N
XLogP4.64
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43988182
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43988196
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988217
4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16831086
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16831124
4-(azepan-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987748
N-(4-chloro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43987774
4-(diethylsulfamoyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988146
3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986008
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44936593
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43964334
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519412

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 16831138) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OLVNBYVZOSWUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-18-8-13-22(34-2)23-24(18)35-26(28-23)30(17-20-7-3-4-14-27-20)25(31)19-9-11-21(12-10-19)36(32,33)29-15-5-6-16-29/h3-4,7-14H,5-6,15-17H2,1-2H3.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 522.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16831138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).