N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide

C21H17FN2OS2 — CID 110503305

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
SMILESCCCc1c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)sc2ccccc12
InChIInChI=1S/C21H17FN2OS2/c1-2-5-16-15-6-3-4-7-18(15)27-19(16)20(25)24-21-23-17(12-26-21)13-8-10-14(22)11-9-13/h3-4,6-12H,2,5H2,1H3,(H,23,24,25)
InChIKeyDVUQBNVPAVCHHV-UHFFFAOYSA-N
MW396.51 g/mol
LogP6.37
Rot. Bonds5

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide (PubChem CID 110503305) has the molecular formula C21H17FN2OS2 and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
PubChem CID110503305
Molecular FormulaC21H17FN2OS2
Molecular Weight396.51 g/mol
Exact Mass396.08
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
SMILESCCCc1c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)sc2ccccc12
InChIInChI=1S/C21H17FN2OS2/c1-2-5-16-15-6-3-4-7-18(15)27-19(16)20(25)24-21-23-17(12-26-21)13-8-10-14(22)11-9-13/h3-4,6-12H,2,5H2,1H3,(H,23,24,25)
InChIKeyDVUQBNVPAVCHHV-UHFFFAOYSA-N
XLogP6.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110503340
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4692630
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 26894026
2-ethylsulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 7578632
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110503312
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 1033915
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110503331
N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500805
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 868787
N-(2-hydroxy-5-methylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500869
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 63679014

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide (CID 110503305) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide is CCCc1c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)sc2ccccc12.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is DVUQBNVPAVCHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2OS2/c1-2-5-16-15-6-3-4-7-18(15)27-19(16)20(25)24-21-23-17(12-26-21)13-8-10-14(22)11-9-13/h3-4,6-12H,2,5H2,1H3,(H,23,24,25).
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110503305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).