tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate

C25H25FN4O2S — CID 146253042

IUPACtert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1ccc(-c2ccc(-c3nc4ccc(N)cc4s3)cc2)cn1
InChIInChI=1S/C25H25FN4O2S/c1-25(2,3)32-24(31)30(13-12-26)22-11-8-18(15-28-22)16-4-6-17(7-5-16)23-29-20-10-9-19(27)14-21(20)33-23/h4-11,14-15H,12-13,27H2,1-3H3
InChIKeyUUKAGIFITOKWPE-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.32
Rot. Bonds5

About tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate

tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate (PubChem CID 146253042) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate
PubChem CID146253042
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Nametert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1ccc(-c2ccc(-c3nc4ccc(N)cc4s3)cc2)cn1
InChIInChI=1S/C25H25FN4O2S/c1-25(2,3)32-24(31)30(13-12-26)22-11-8-18(15-28-22)16-4-6-17(7-5-16)23-29-20-10-9-19(27)14-21(20)33-23/h4-11,14-15H,12-13,27H2,1-3H3
InChIKeyUUKAGIFITOKWPE-UHFFFAOYSA-N
XLogP6.32
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate (CID 146253042) is tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCF)c1ccc(-c2ccc(-c3nc4ccc(N)cc4s3)cc2)cn1.
What is the InChIKey of tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate?
The InChIKey is UUKAGIFITOKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-25(2,3)32-24(31)30(13-12-26)22-11-8-18(15-28-22)16-4-6-17(7-5-16)23-29-20-10-9-19(27)14-21(20)33-23/h4-11,14-15H,12-13,27H2,1-3H3.
What are the key properties of tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate?
tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate has a molecular weight of 464.57 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(6-amino-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 146253042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).