(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

C27H28N4OS2 — CID 42423497

IUPAC(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1
InChIInChI=1S/C27H28N4OS2/c1-17-7-8-18(2)20(12-17)15-31-16-22(34-26-6-4-5-11-28-26)14-24(31)27(32)30-21-9-10-25-23(13-21)29-19(3)33-25/h4-13,22,24H,14-16H2,1-3H3,(H,30,32)/t22-,24+/m1/s1
InChIKeyQZPGDDSXWWRCEV-VWNXMTODSA-N
MW488.68 g/mol
LogP5.99
Rot. Bonds6

About (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 42423497) has the molecular formula C27H28N4OS2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID42423497
Molecular FormulaC27H28N4OS2
Molecular Weight488.68 g/mol
Exact Mass488.17
IUPAC Name(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1
InChIInChI=1S/C27H28N4OS2/c1-17-7-8-18(2)20(12-17)15-31-16-22(34-26-6-4-5-11-28-26)14-24(31)27(32)30-21-9-10-25-23(13-21)29-19(3)33-25/h4-13,22,24H,14-16H2,1-3H3,(H,30,32)/t22-,24+/m1/s1
InChIKeyQZPGDDSXWWRCEV-VWNXMTODSA-N
XLogP5.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 42423497) is (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is Cc1ccc(C)c(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1.
What is the InChIKey of (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is QZPGDDSXWWRCEV-VWNXMTODSA-N. The full InChI is InChI=1S/C27H28N4OS2/c1-17-7-8-18(2)20(12-17)15-31-16-22(34-26-6-4-5-11-28-26)14-24(31)27(32)30-21-9-10-25-23(13-21)29-19(3)33-25/h4-13,22,24H,14-16H2,1-3H3,(H,30,32)/t22-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42423497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).