5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

C23H22ClFN4O2S — CID 67077214

IUPAC5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C23H22ClFN4O2S/c24-15-5-3-14(4-6-15)20-12-19(29-23(31)28-17-9-7-16(25)8-10-17)21(32-20)22(30)27-18-2-1-11-26-13-18/h3-10,12,18,26H,1-2,11,13H2,(H,27,30)(H2,28,29,31)/t18-/m0/s1
InChIKeyGLHFJNIQZIRSLG-SFHVURJKSA-N
MW472.97 g/mol
LogP5.33
Rot. Bonds5

About 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (PubChem CID 67077214) has the molecular formula C23H22ClFN4O2S and a molecular weight of 472.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
PubChem CID67077214
Molecular FormulaC23H22ClFN4O2S
Molecular Weight472.97 g/mol
Exact Mass472.11
IUPAC Name5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C23H22ClFN4O2S/c24-15-5-3-14(4-6-15)20-12-19(29-23(31)28-17-9-7-16(25)8-10-17)21(32-20)22(30)27-18-2-1-11-26-13-18/h3-10,12,18,26H,1-2,11,13H2,(H,27,30)(H2,28,29,31)/t18-/m0/s1
InChIKeyGLHFJNIQZIRSLG-SFHVURJKSA-N
XLogP5.33
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (CID 67077214) is 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is O=C(Nc1ccc(F)cc1)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The InChIKey is GLHFJNIQZIRSLG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClFN4O2S/c24-15-5-3-14(4-6-15)20-12-19(29-23(31)28-17-9-7-16(25)8-10-17)21(32-20)22(30)27-18-2-1-11-26-13-18/h3-10,12,18,26H,1-2,11,13H2,(H,27,30)(H2,28,29,31)/t18-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 472.97 g/mol, XLogP of 5.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67077214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).