N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C26H25FN4O3S2 — CID 16827974

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C26H25FN4O3S2/c1-17-14-18(2)24-23(15-17)35-26(29-24)30(16-20-6-3-4-12-28-20)25(32)22-7-5-13-31(22)36(33,34)21-10-8-19(27)9-11-21/h3-4,6,8-12,14-15,22H,5,7,13,16H2,1-2H3
InChIKeyTXLUPRSXPREFKC-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.83
Rot. Bonds6

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16827974) has the molecular formula C26H25FN4O3S2 and a molecular weight of 524.64 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID16827974
Molecular FormulaC26H25FN4O3S2
Molecular Weight524.64 g/mol
Exact Mass524.14
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C26H25FN4O3S2/c1-17-14-18(2)24-23(15-17)35-26(29-24)30(16-20-6-3-4-12-28-20)25(32)22-7-5-13-31(22)36(33,34)21-10-8-19(27)9-11-21/h3-4,6,8-12,14-15,22H,5,7,13,16H2,1-2H3
InChIKeyTXLUPRSXPREFKC-UHFFFAOYSA-N
XLogP4.83
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827973
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16827902
1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828673
1-(4-chlorophenyl)sulfonyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828087
1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16828089
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16831124
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 16862544
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828004
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925048
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827985
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 41322981

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16827974) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is TXLUPRSXPREFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S2/c1-17-14-18(2)24-23(15-17)35-26(29-24)30(16-20-6-3-4-12-28-20)25(32)22-7-5-13-31(22)36(33,34)21-10-8-19(27)9-11-21/h3-4,6,8-12,14-15,22H,5,7,13,16H2,1-2H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).