4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide

C20H18FN5O2S — CID 78875156

IUPAC4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H18FN5O2S/c21-16-5-3-14(4-6-16)18(27)25-8-10-26(11-9-25)20(28)24-19-23-17(13-29-19)15-2-1-7-22-12-15/h1-7,12-13H,8-11H2,(H,23,24,28)
InChIKeyQMDWRMNKQMSVDV-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.33
Rot. Bonds3

About 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide

4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide (PubChem CID 78875156) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
PubChem CID78875156
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H18FN5O2S/c21-16-5-3-14(4-6-16)18(27)25-8-10-26(11-9-25)20(28)24-19-23-17(13-29-19)15-2-1-7-22-12-15/h1-7,12-13H,8-11H2,(H,23,24,28)
InChIKeyQMDWRMNKQMSVDV-UHFFFAOYSA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide (CID 78875156) is 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide is O=C(Nc1nc(-c2cccnc2)cs1)N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is QMDWRMNKQMSVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-16-5-3-14(4-6-16)18(27)25-8-10-26(11-9-25)20(28)24-19-23-17(13-29-19)15-2-1-7-22-12-15/h1-7,12-13H,8-11H2,(H,23,24,28).
What are the key properties of 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide?
4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 78875156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).