2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C20H22ClFN4O2S — CID 53188175

IUPAC2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2cc(Cl)ccc2F)CC3)CC1
InChIInChI=1S/C20H22ClFN4O2S/c1-12(27)25-6-8-26(9-7-25)20-24-16-5-2-13(10-18(16)29-20)19(28)23-17-11-14(21)3-4-15(17)22/h3-4,11,13H,2,5-10H2,1H3,(H,23,28)
InChIKeyXNSUDVKZMLLQSJ-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.35
Rot. Bonds3

About 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188175) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188175
Molecular FormulaC20H22ClFN4O2S
Molecular Weight436.94 g/mol
Exact Mass436.11
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2cc(Cl)ccc2F)CC3)CC1
InChIInChI=1S/C20H22ClFN4O2S/c1-12(27)25-6-8-26(9-7-25)20-24-16-5-2-13(10-18(16)29-20)19(28)23-17-11-14(21)3-4-15(17)22/h3-4,11,13H,2,5-10H2,1H3,(H,23,28)
InChIKeyXNSUDVKZMLLQSJ-UHFFFAOYSA-N
XLogP3.35
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188175) is 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2cc(Cl)ccc2F)CC3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is XNSUDVKZMLLQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S/c1-12(27)25-6-8-26(9-7-25)20-24-16-5-2-13(10-18(16)29-20)19(28)23-17-11-14(21)3-4-15(17)22/h3-4,11,13H,2,5-10H2,1H3,(H,23,28).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).