N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine

C22H24FN7O2S2 — CID 130230617

IUPACN-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C22H24FN7O2S2/c1-34(31,32)18-7-3-4-15(19(18)21-26-28-29-27-21)16-5-2-6-17-20(16)25-22(33-17)24-14-8-11-30(12-9-14)13-10-23/h2-7,14H,8-13H2,1H3,(H,24,25)(H,26,27,28,29)
InChIKeyCQIXTZOIIUTIRH-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.39
Rot. Bonds7

About N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine

N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 130230617) has the molecular formula C22H24FN7O2S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine
PubChem CID130230617
Molecular FormulaC22H24FN7O2S2
Molecular Weight501.61 g/mol
Exact Mass501.14
IUPAC NameN-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C22H24FN7O2S2/c1-34(31,32)18-7-3-4-15(19(18)21-26-28-29-27-21)16-5-2-6-17-20(16)25-22(33-17)24-14-8-11-30(12-9-14)13-10-23/h2-7,14H,8-13H2,1H3,(H,24,25)(H,26,27,28,29)
InChIKeyCQIXTZOIIUTIRH-UHFFFAOYSA-N
XLogP3.39
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine (CID 130230617) is N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine is CS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1.
What is the InChIKey of N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is CQIXTZOIIUTIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S2/c1-34(31,32)18-7-3-4-15(19(18)21-26-28-29-27-21)16-5-2-6-17-20(16)25-22(33-17)24-14-8-11-30(12-9-14)13-10-23/h2-7,14H,8-13H2,1H3,(H,24,25)(H,26,27,28,29).
What are the key properties of N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine?
N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 501.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 130230617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).