5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide

C17H21FN2OS — CID 125134343

IUPAC5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide
SMILESCC(C)(C)[C@H](NCc1cc(C(N)=O)cs1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2OS/c1-17(2,3)15(11-4-6-13(18)7-5-11)20-9-14-8-12(10-22-14)16(19)21/h4-8,10,15,20H,9H2,1-3H3,(H2,19,21)/t15-/m1/s1
InChIKeyGNKLIAWNSPICSM-OAHLLOKOSA-N
MW320.43 g/mol
LogP3.86
Rot. Bonds5

About 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide

5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide (PubChem CID 125134343) has the molecular formula C17H21FN2OS and a molecular weight of 320.43 g/mol. Its IUPAC name is 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide
PubChem CID125134343
Molecular FormulaC17H21FN2OS
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Name5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide
SMILESCC(C)(C)[C@H](NCc1cc(C(N)=O)cs1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2OS/c1-17(2,3)15(11-4-6-13(18)7-5-11)20-9-14-8-12(10-22-14)16(19)21/h4-8,10,15,20H,9H2,1-3H3,(H2,19,21)/t15-/m1/s1
InChIKeyGNKLIAWNSPICSM-OAHLLOKOSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide (CID 125134343) is 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide is CC(C)(C)[C@H](NCc1cc(C(N)=O)cs1)c1ccc(F)cc1.
What is the InChIKey of 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide?
The InChIKey is GNKLIAWNSPICSM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21FN2OS/c1-17(2,3)15(11-4-6-13(18)7-5-11)20-9-14-8-12(10-22-14)16(19)21/h4-8,10,15,20H,9H2,1-3H3,(H2,19,21)/t15-/m1/s1.
What are the key properties of 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide?
5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 125134343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).