4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine

C22H25FN8OS2 — CID 158567434

IUPAC4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESC=S(N)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C22H25FN8OS2/c1-34(24,32)18-7-3-4-15(19(18)21-27-29-30-28-21)16-5-2-6-17-20(16)26-22(33-17)25-14-8-11-31(12-9-14)13-10-23/h2-7,14H,1,8-13H2,(H2,24,32)(H,25,26)(H,27,28,29,30)
InChIKeyOHEQRJIBCDESDC-UHFFFAOYSA-N
MW500.63 g/mol
LogP2.94
Rot. Bonds7

About 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine

4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 158567434) has the molecular formula C22H25FN8OS2 and a molecular weight of 500.63 g/mol. Its IUPAC name is 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID158567434
Molecular FormulaC22H25FN8OS2
Molecular Weight500.63 g/mol
Exact Mass500.16
IUPAC Name4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESC=S(N)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C22H25FN8OS2/c1-34(24,32)18-7-3-4-15(19(18)21-27-29-30-28-21)16-5-2-6-17-20(16)26-22(33-17)25-14-8-11-31(12-9-14)13-10-23/h2-7,14H,1,8-13H2,(H2,24,32)(H,25,26)(H,27,28,29,30)
InChIKeyOHEQRJIBCDESDC-UHFFFAOYSA-N
XLogP2.94
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine (CID 158567434) is 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine is C=S(N)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1.
What is the InChIKey of 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is OHEQRJIBCDESDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8OS2/c1-34(24,32)18-7-3-4-15(19(18)21-27-29-30-28-21)16-5-2-6-17-20(16)26-22(33-17)25-14-8-11-31(12-9-14)13-10-23/h2-7,14H,1,8-13H2,(H2,24,32)(H,25,26)(H,27,28,29,30).
What are the key properties of 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 500.63 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)phenyl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158567434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).