N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide

C26H26N4O3S2 — CID 40995950

IUPACN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1
InChIInChI=1S/C26H26N4O3S2/c1-18-14-19(2)24-23(15-18)28-26(34-24)30(17-20-6-5-11-27-16-20)25(31)21-7-9-22(10-8-21)35(32,33)29-12-3-4-13-29/h5-11,14-16H,3-4,12-13,17H2,1-2H3
InChIKeyXUSFXSOAGAUIHH-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.94
Rot. Bonds6

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 40995950) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID40995950
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1
InChIInChI=1S/C26H26N4O3S2/c1-18-14-19(2)24-23(15-18)28-26(34-24)30(17-20-6-5-11-27-16-20)25(31)21-7-9-22(10-8-21)35(32,33)29-12-3-4-13-29/h5-11,14-16H,3-4,12-13,17H2,1-2H3
InChIKeyXUSFXSOAGAUIHH-UHFFFAOYSA-N
XLogP4.94
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966354
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966357
4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572619
4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995938
4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995985
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966227
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966333
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40995972
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966148
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43966379
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 43964237
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44931160

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 40995950) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1.
What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is XUSFXSOAGAUIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-18-14-19(2)24-23(15-18)28-26(34-24)30(17-20-6-5-11-27-16-20)25(31)21-7-9-22(10-8-21)35(32,33)29-12-3-4-13-29/h5-11,14-16H,3-4,12-13,17H2,1-2H3.
What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 506.65 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 40995950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).