N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide

C27H23FN2O2S — CID 163995291

IUPACN-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
SMILESCC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2(O)CCC1c1ccccc12
InChIInChI=1S/C27H23FN2O2S/c1-26(15-27(32)13-12-20(26)19-8-4-5-9-21(19)27)24(31)30-25-29-23(14-33-25)18-10-11-22(28)17-7-3-2-6-16(17)18/h2-11,14,20,32H,12-13,15H2,1H3,(H,29,30,31)
InChIKeyUEDUBWGPOUPUBG-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.22
Rot. Bonds3

About N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide

N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide (PubChem CID 163995291) has the molecular formula C27H23FN2O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
PubChem CID163995291
Molecular FormulaC27H23FN2O2S
Molecular Weight458.56 g/mol
Exact Mass458.15
IUPAC NameN-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
SMILESCC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2(O)CCC1c1ccccc12
InChIInChI=1S/C27H23FN2O2S/c1-26(15-27(32)13-12-20(26)19-8-4-5-9-21(19)27)24(31)30-25-29-23(14-33-25)18-10-11-22(28)17-7-3-2-6-16(17)18/h2-11,14,20,32H,12-13,15H2,1H3,(H,29,30,31)
InChIKeyUEDUBWGPOUPUBG-UHFFFAOYSA-N
XLogP6.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-bromo-N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pentacyclo[6.6.3.02,7.09,14.015,17]heptadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 142854106
N-[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596200
9-methyl-N-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
CID 11259523
12-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-10-sulfanylidene-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 11374478
15-methyl-8-(morpholine-4-carbonyl)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23595955
N-[4-(6-methoxynaphthalen-1-yl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 10006257
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
CID 11487076
15-methyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596040
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-methylpentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxamide
CID 142854003
15-ethyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596338
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596185
N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-2-methyl-2-[2-(trifluoromethyl)-9H-xanthen-9-yl]propanamide
CID 24955042

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide?
The IUPAC name of N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide (CID 163995291) is N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide.
What is the SMILES notation for N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide?
The canonical SMILES for N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide is CC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2(O)CCC1c1ccccc12.
What is the InChIKey of N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide?
The InChIKey is UEDUBWGPOUPUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2S/c1-26(15-27(32)13-12-20(26)19-8-4-5-9-21(19)27)24(31)30-25-29-23(14-33-25)18-10-11-22(28)17-7-3-2-6-16(17)18/h2-11,14,20,32H,12-13,15H2,1H3,(H,29,30,31).
What are the key properties of N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide?
N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-1-hydroxy-9-methyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide is sourced from PubChem (CID 163995291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).