N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide

C18H17F3N4OS — CID 72718574

IUPACN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)c1nc2ccccc2s1
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)15-11-5-1-3-7-13(11)25(24-15)10-9-22-16(26)17-23-12-6-2-4-8-14(12)27-17/h2,4,6,8H,1,3,5,7,9-10H2,(H,22,26)
InChIKeyMFLSCEDFBCDRJN-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.82
Rot. Bonds4

About N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide

N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 72718574) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID72718574
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC NameN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)c1nc2ccccc2s1
InChIInChI=1S/C18H17F3N4OS/c19-18(20,21)15-11-5-1-3-7-13(11)25(24-15)10-9-22-16(26)17-23-12-6-2-4-8-14(12)27-17/h2,4,6,8H,1,3,5,7,9-10H2,(H,22,26)
InChIKeyMFLSCEDFBCDRJN-UHFFFAOYSA-N
XLogP3.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide (CID 72718574) is N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide is O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)c1nc2ccccc2s1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is MFLSCEDFBCDRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c19-18(20,21)15-11-5-1-3-7-13(11)25(24-15)10-9-22-16(26)17-23-12-6-2-4-8-14(12)27-17/h2,4,6,8H,1,3,5,7,9-10H2,(H,22,26).
What are the key properties of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 72718574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).