4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

C20H19FN4O3S — CID 86766407

IUPAC4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1
InChIInChI=1S/C20H19FN4O3S/c1-28-15-5-6-16-17(12-15)29-19(22-16)23-20(27)25-9-7-24(8-10-25)18(26)13-3-2-4-14(21)11-13/h2-6,11-12H,7-10H2,1H3,(H,22,23,27)
InChIKeyLOALUDBNYIAWTL-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.43
Rot. Bonds3

About 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide

4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (PubChem CID 86766407) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
PubChem CID86766407
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1
InChIInChI=1S/C20H19FN4O3S/c1-28-15-5-6-16-17(12-15)29-19(22-16)23-20(27)25-9-7-24(8-10-25)18(26)13-3-2-4-14(21)11-13/h2-6,11-12H,7-10H2,1H3,(H,22,23,27)
InChIKeyLOALUDBNYIAWTL-UHFFFAOYSA-N
XLogP3.43
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide (CID 86766407) is 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is COc1ccc2nc(NC(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)sc2c1.
What is the InChIKey of 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is LOALUDBNYIAWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-28-15-5-6-16-17(12-15)29-19(22-16)23-20(27)25-9-7-24(8-10-25)18(26)13-3-2-4-14(21)11-13/h2-6,11-12H,7-10H2,1H3,(H,22,23,27).
What are the key properties of 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide?
4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 86766407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).