N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C27H28N4O3S2 — CID 16827902

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-18-9-12-22(13-10-18)36(33,34)31-16-6-8-23(31)26(32)30(17-21-7-4-5-15-28-21)27-29-25-20(3)19(2)11-14-24(25)35-27/h4-5,7,9-15,23H,6,8,16-17H2,1-3H3
InChIKeyLWTKKGQTKLQULS-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.00
Rot. Bonds6

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16827902) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID16827902
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-18-9-12-22(13-10-18)36(33,34)31-16-6-8-23(31)26(32)30(17-21-7-4-5-15-28-21)27-29-25-20(3)19(2)11-14-24(25)35-27/h4-5,7,9-15,23H,6,8,16-17H2,1-3H3
InChIKeyLWTKKGQTKLQULS-UHFFFAOYSA-N
XLogP5.00
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828673
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827974
1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828089
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41047637
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828075
1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828087
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827973
(2R)-N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376331
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16830967
N-benzyl-1-(5-chlorothiophen-2-yl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16831077
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16803690
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830834

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16827902) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)cc1.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is LWTKKGQTKLQULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-18-9-12-22(13-10-18)36(33,34)31-16-6-8-23(31)26(32)30(17-21-7-4-5-15-28-21)27-29-25-20(3)19(2)11-14-24(25)35-27/h4-5,7,9-15,23H,6,8,16-17H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).