N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide

C20H21F3N2OS2 — CID 121281577

IUPACN-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
SMILESCc1csc(-c2c(NC(=O)C3=CCCCC3)sc3c2CCC(C(F)(F)F)C3)n1
InChIInChI=1S/C20H21F3N2OS2/c1-11-10-27-18(24-11)16-14-8-7-13(20(21,22)23)9-15(14)28-19(16)25-17(26)12-5-3-2-4-6-12/h5,10,13H,2-4,6-9H2,1H3,(H,25,26)
InChIKeyXGBZGDJOZOQQPH-UHFFFAOYSA-N
MW426.53 g/mol
LogP6.29
Rot. Bonds3

About N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide

N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide (PubChem CID 121281577) has the molecular formula C20H21F3N2OS2 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
PubChem CID121281577
Molecular FormulaC20H21F3N2OS2
Molecular Weight426.53 g/mol
Exact Mass426.10
IUPAC NameN-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
SMILESCc1csc(-c2c(NC(=O)C3=CCCCC3)sc3c2CCC(C(F)(F)F)C3)n1
InChIInChI=1S/C20H21F3N2OS2/c1-11-10-27-18(24-11)16-14-8-7-13(20(21,22)23)9-15(14)28-19(16)25-17(26)12-5-3-2-4-6-12/h5,10,13H,2-4,6-9H2,1H3,(H,25,26)
InChIKeyXGBZGDJOZOQQPH-UHFFFAOYSA-N
XLogP6.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
CID 121281483
carbonic acid;N-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281789
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]cyclopentene-1-carboxamide
CID 121281743
N-[6,6-difluoro-3-(4-propan-2-yl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281473
N-[(6S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281692
3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 118158787
2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 118158772
N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]cyclohexene-1-carboxamide
CID 121281658
trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 118158600
[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
CID 121281221
N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281584
carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281408

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide?
The IUPAC name of N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide (CID 121281577) is N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide.
What is the SMILES notation for N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide?
The canonical SMILES for N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide is Cc1csc(-c2c(NC(=O)C3=CCCCC3)sc3c2CCC(C(F)(F)F)C3)n1.
What is the InChIKey of N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide?
The InChIKey is XGBZGDJOZOQQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS2/c1-11-10-27-18(24-11)16-14-8-7-13(20(21,22)23)9-15(14)28-19(16)25-17(26)12-5-3-2-4-6-12/h5,10,13H,2-4,6-9H2,1H3,(H,25,26).
What are the key properties of N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide?
N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide has a molecular weight of 426.53 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide is sourced from PubChem (CID 121281577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).