8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

C22H19ClF3N3O3S — CID 46917734

IUPAC8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N1CCC2(CCc3cccc(Cl)c3O2)CC1
InChIInChI=1S/C22H19ClF3N3O3S/c23-15-3-1-2-13-6-7-21(32-18(13)15)8-10-29(11-9-21)20(30)28-19-27-16-5-4-14(12-17(16)33-19)31-22(24,25)26/h1-5,12H,6-11H2,(H,27,28,30)
InChIKeyYSNHJOAMJDTDQC-UHFFFAOYSA-N
MW497.93 g/mol
LogP6.24
Rot. Bonds2

About 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (PubChem CID 46917734) has the molecular formula C22H19ClF3N3O3S and a molecular weight of 497.93 g/mol. Its IUPAC name is 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
PubChem CID46917734
Molecular FormulaC22H19ClF3N3O3S
Molecular Weight497.93 g/mol
Exact Mass497.08
IUPAC Name8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N1CCC2(CCc3cccc(Cl)c3O2)CC1
InChIInChI=1S/C22H19ClF3N3O3S/c23-15-3-1-2-13-6-7-21(32-18(13)15)8-10-29(11-9-21)20(30)28-19-27-16-5-4-14(12-17(16)33-19)31-22(24,25)26/h1-5,12H,6-11H2,(H,27,28,30)
InChIKeyYSNHJOAMJDTDQC-UHFFFAOYSA-N
XLogP6.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-chloro-5-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 75357215
4-(3-chloropyrazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 89361893
4-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 88910072
1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 148519618
8-chloro-4-hydroxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 46917945
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (CID 46917734) is 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N1CCC2(CCc3cccc(Cl)c3O2)CC1.
What is the InChIKey of 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The InChIKey is YSNHJOAMJDTDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3S/c23-15-3-1-2-13-6-7-21(32-18(13)15)8-10-29(11-9-21)20(30)28-19-27-16-5-4-14(12-17(16)33-19)31-22(24,25)26/h1-5,12H,6-11H2,(H,27,28,30).
What are the key properties of 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide has a molecular weight of 497.93 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 46917734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).