methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

C23H21N5O3S — CID 149118795

IUPACmethyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(C(=O)Nc3nc(-c4ccccc4)c(C#N)s3)cn2)CC1
InChIInChI=1S/C23H21N5O3S/c1-31-22(30)16-9-11-28(12-10-16)19-8-7-17(14-25-19)21(29)27-23-26-20(18(13-24)32-23)15-5-3-2-4-6-15/h2-8,14,16H,9-12H2,1H3,(H,26,27,29)
InChIKeyQZCJKDAQIZQNRF-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.72
Rot. Bonds5

About methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 149118795) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID149118795
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Namemethyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(C(=O)Nc3nc(-c4ccccc4)c(C#N)s3)cn2)CC1
InChIInChI=1S/C23H21N5O3S/c1-31-22(30)16-9-11-28(12-10-16)19-8-7-17(14-25-19)21(29)27-23-26-20(18(13-24)32-23)15-5-3-2-4-6-15/h2-8,14,16H,9-12H2,1H3,(H,26,27,29)
InChIKeyQZCJKDAQIZQNRF-UHFFFAOYSA-N
XLogP3.72
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (CID 149118795) is methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(C(=O)Nc3nc(-c4ccccc4)c(C#N)s3)cn2)CC1.
What is the InChIKey of methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is QZCJKDAQIZQNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-31-22(30)16-9-11-28(12-10-16)19-8-7-17(14-25-19)21(29)27-23-26-20(18(13-24)32-23)15-5-3-2-4-6-15/h2-8,14,16H,9-12H2,1H3,(H,26,27,29).
What are the key properties of methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 149118795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).