tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate

C26H27FN6O4S — CID 121363152

IUPACtert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3cc(-n4cc(-c5ccc(F)cc5)nn4)ccc3c2=O)CC1
InChIInChI=1S/C26H27FN6O4S/c1-26(2,3)37-25(36)31-12-10-30(11-13-31)23(34)16-33-24(35)20-9-8-19(14-22(20)38-33)32-15-21(28-29-32)17-4-6-18(27)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyBTZGGOONXAHXFD-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate (PubChem CID 121363152) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate
PubChem CID121363152
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Nametert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3cc(-n4cc(-c5ccc(F)cc5)nn4)ccc3c2=O)CC1
InChIInChI=1S/C26H27FN6O4S/c1-26(2,3)37-25(36)31-12-10-30(11-13-31)23(34)16-33-24(35)20-9-8-19(14-22(20)38-33)32-15-21(28-29-32)17-4-6-18(27)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyBTZGGOONXAHXFD-UHFFFAOYSA-N
XLogP3.53
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate (CID 121363152) is tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3cc(-n4cc(-c5ccc(F)cc5)nn4)ccc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is BTZGGOONXAHXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-26(2,3)37-25(36)31-12-10-30(11-13-31)23(34)16-33-24(35)20-9-8-19(14-22(20)38-33)32-15-21(28-29-32)17-4-6-18(27)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 121363152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).