(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate

C23H25N5O3S — CID 57455904

IUPAC(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCc1nc(CCN2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cn3)CC2)cs1
InChIInChI=1S/C23H25N5O3S/c1-17-25-20(16-32-17)9-10-27-11-13-28(14-12-27)23(30)31-21-8-7-19(15-24-21)26-22(29)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,26,29)
InChIKeyWEXGUTLHPMGFGT-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.46
Rot. Bonds6

About (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate

(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate (PubChem CID 57455904) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
PubChem CID57455904
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCc1nc(CCN2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cn3)CC2)cs1
InChIInChI=1S/C23H25N5O3S/c1-17-25-20(16-32-17)9-10-27-11-13-28(14-12-27)23(30)31-21-8-7-19(15-24-21)26-22(29)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,26,29)
InChIKeyWEXGUTLHPMGFGT-UHFFFAOYSA-N
XLogP3.46
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate (CID 57455904) is (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate is Cc1nc(CCN2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cn3)CC2)cs1.
What is the InChIKey of (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is WEXGUTLHPMGFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-17-25-20(16-32-17)9-10-27-11-13-28(14-12-27)23(30)31-21-8-7-19(15-24-21)26-22(29)18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,26,29).
What are the key properties of (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate?
(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 57455904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).