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

C21H18ClF3N2OS2 — CID 3972040

IUPACN-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3ncc(Cc4ccc(Cl)c(C(F)(F)F)c4)s3)csc2C1
InChIInChI=1S/C21H18ClF3N2OS2/c1-11-2-4-14-15(10-29-18(14)6-11)19(28)27-20-26-9-13(30-20)7-12-3-5-17(22)16(8-12)21(23,24)25/h3,5,8-11H,2,4,6-7H2,1H3,(H,26,27,28)
InChIKeyCLGVYRZMHXEXEO-UHFFFAOYSA-N
MW470.97 g/mol
LogP6.84
Rot. Bonds4

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

N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3972040) has the molecular formula C21H18ClF3N2OS2 and a molecular weight of 470.97 g/mol. Its IUPAC name is N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3972040
Molecular FormulaC21H18ClF3N2OS2
Molecular Weight470.97 g/mol
Exact Mass470.05
IUPAC NameN-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)Nc3ncc(Cc4ccc(Cl)c(C(F)(F)F)c4)s3)csc2C1
InChIInChI=1S/C21H18ClF3N2OS2/c1-11-2-4-14-15(10-29-18(14)6-11)19(28)27-20-26-9-13(30-20)7-12-3-5-17(22)16(8-12)21(23,24)25/h3,5,8-11H,2,4,6-7H2,1H3,(H,26,27,28)
InChIKeyCLGVYRZMHXEXEO-UHFFFAOYSA-N
XLogP6.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4554734
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4315120
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 17440607
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 166228141
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-cyclopentylpropanamide
CID 18836271
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3474856
(5R)-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25398583
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-7-methoxy-1-benzoxepine-4-carboxamide
CID 20896704
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 3937376
(6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 941570
6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5219360
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3972040) is N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(C(=O)Nc3ncc(Cc4ccc(Cl)c(C(F)(F)F)c4)s3)csc2C1.
What is the InChIKey of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CLGVYRZMHXEXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2OS2/c1-11-2-4-14-15(10-29-18(14)6-11)19(28)27-20-26-9-13(30-20)7-12-3-5-17(22)16(8-12)21(23,24)25/h3,5,8-11H,2,4,6-7H2,1H3,(H,26,27,28).
What are the key properties of N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 470.97 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3972040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).