(2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide

C25H21N5O4S — CID 55939816

IUPAC(2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C25H21N5O4S/c1-16-14-18(34-25-17(15-26)6-4-12-27-25)10-11-20(16)28-24(31)21-8-5-13-30(21)23-19-7-2-3-9-22(19)35(32,33)29-23/h2-4,6-7,9-12,14,21H,5,8,13H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyXFYVYELEAXXPSA-NRFANRHFSA-N
MW487.54 g/mol
LogP3.61
Rot. Bonds4

About (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide

(2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 55939816) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
PubChem CID55939816
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name(2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C25H21N5O4S/c1-16-14-18(34-25-17(15-26)6-4-12-27-25)10-11-20(16)28-24(31)21-8-5-13-30(21)23-19-7-2-3-9-22(19)35(32,33)29-23/h2-4,6-7,9-12,14,21H,5,8,13H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyXFYVYELEAXXPSA-NRFANRHFSA-N
XLogP3.61
TPSA124.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (CID 55939816) is (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is XFYVYELEAXXPSA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-16-14-18(34-25-17(15-26)6-4-12-27-25)10-11-20(16)28-24(31)21-8-5-13-30(21)23-19-7-2-3-9-22(19)35(32,33)29-23/h2-4,6-7,9-12,14,21H,5,8,13H2,1H3,(H,28,31)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55939816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).