tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate

C24H25FN6O4S — CID 129168201

IUPACtert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Cn1sc2cc(-n3cc(-c4ccc(F)cc4)nn3)ccc2c1=O
InChIInChI=1S/C24H25FN6O4S/c1-24(2,3)35-23(34)27-11-10-26-21(32)14-31-22(33)18-9-8-17(12-20(18)36-31)30-13-19(28-29-30)15-4-6-16(25)7-5-15/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,32)(H,27,34)
InChIKeyDMLVUHOQCWJYHA-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.09
Rot. Bonds7

About tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate (PubChem CID 129168201) has the molecular formula C24H25FN6O4S and a molecular weight of 512.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate
PubChem CID129168201
Molecular FormulaC24H25FN6O4S
Molecular Weight512.57 g/mol
Exact Mass512.16
IUPAC Nametert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)Cn1sc2cc(-n3cc(-c4ccc(F)cc4)nn3)ccc2c1=O
InChIInChI=1S/C24H25FN6O4S/c1-24(2,3)35-23(34)27-11-10-26-21(32)14-31-22(33)18-9-8-17(12-20(18)36-31)30-13-19(28-29-30)15-4-6-16(25)7-5-15/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,32)(H,27,34)
InChIKeyDMLVUHOQCWJYHA-UHFFFAOYSA-N
XLogP3.09
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate (CID 129168201) is tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)Cn1sc2cc(-n3cc(-c4ccc(F)cc4)nn3)ccc2c1=O.
What is the InChIKey of tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate?
The InChIKey is DMLVUHOQCWJYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4S/c1-24(2,3)35-23(34)27-11-10-26-21(32)14-31-22(33)18-9-8-17(12-20(18)36-31)30-13-19(28-29-30)15-4-6-16(25)7-5-15/h4-9,12-13H,10-11,14H2,1-3H3,(H,26,32)(H,27,34).
What are the key properties of tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate has a molecular weight of 512.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[6-[4-(4-fluorophenyl)triazol-1-yl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 129168201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).