N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide

C22H21N5O2S — CID 169060197

IUPACN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCC(O)C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C22H21N5O2S/c1-13-8-17(9-14(2)24-13)20-19(16-5-3-4-15(10-16)11-23)25-21(30-20)26-22(29)27-7-6-18(28)12-27/h3-5,8-10,18,28H,6-7,12H2,1-2H3,(H,25,26,29)
InChIKeyLVTBQVLZLFECLS-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.96
Rot. Bonds3

About N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide

N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 169060197) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID169060197
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCC(O)C3)nc2-c2cccc(C#N)c2)cc(C)n1
InChIInChI=1S/C22H21N5O2S/c1-13-8-17(9-14(2)24-13)20-19(16-5-3-4-15(10-16)11-23)25-21(30-20)26-22(29)27-7-6-18(28)12-27/h3-5,8-10,18,28H,6-7,12H2,1-2H3,(H,25,26,29)
InChIKeyLVTBQVLZLFECLS-UHFFFAOYSA-N
XLogP3.96
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 169060197) is N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCC(O)C3)nc2-c2cccc(C#N)c2)cc(C)n1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is LVTBQVLZLFECLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-8-17(9-14(2)24-13)20-19(16-5-3-4-15(10-16)11-23)25-21(30-20)26-22(29)27-7-6-18(28)12-27/h3-5,8-10,18,28H,6-7,12H2,1-2H3,(H,25,26,29).
What are the key properties of N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 169060197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).