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

C19H16ClFN4O2S — CID 86766408

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H16ClFN4O2S/c20-13-4-5-15-16(11-13)28-18(22-15)23-19(27)25-8-6-24(7-9-25)17(26)12-2-1-3-14(21)10-12/h1-5,10-11H,6-9H2,(H,22,23,27)
InChIKeyVQTQJTNJENBEND-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.08
Rot. Bonds2

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

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide (PubChem CID 86766408) has the molecular formula C19H16ClFN4O2S and a molecular weight of 418.88 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide
PubChem CID86766408
Molecular FormulaC19H16ClFN4O2S
Molecular Weight418.88 g/mol
Exact Mass418.07
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H16ClFN4O2S/c20-13-4-5-15-16(11-13)28-18(22-15)23-19(27)25-8-6-24(7-9-25)17(26)12-2-1-3-14(21)10-12/h1-5,10-11H,6-9H2,(H,22,23,27)
InChIKeyVQTQJTNJENBEND-UHFFFAOYSA-N
XLogP4.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide (CID 86766408) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide?
The InChIKey is VQTQJTNJENBEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O2S/c20-13-4-5-15-16(11-13)28-18(22-15)23-19(27)25-8-6-24(7-9-25)17(26)12-2-1-3-14(21)10-12/h1-5,10-11H,6-9H2,(H,22,23,27).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide has a molecular weight of 418.88 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-fluorobenzoyl)piperazine-1-carboxamide is sourced from PubChem (CID 86766408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).