5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

C23H21ClF2N4O2S — CID 67078026

IUPAC5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCNC1)Nc1c(F)cccc1F
InChIInChI=1S/C23H21ClF2N4O2S/c24-14-8-6-13(7-9-14)19-11-18(21(33-19)22(31)28-15-3-2-10-27-12-15)29-23(32)30-20-16(25)4-1-5-17(20)26/h1,4-9,11,15,27H,2-3,10,12H2,(H,28,31)(H2,29,30,32)/t15-/m0/s1
InChIKeyWYEFHAANZVIBQE-HNNXBMFYSA-N
MW490.96 g/mol
LogP5.47
Rot. Bonds5

About 5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (PubChem CID 67078026) has the molecular formula C23H21ClF2N4O2S and a molecular weight of 490.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
PubChem CID67078026
Molecular FormulaC23H21ClF2N4O2S
Molecular Weight490.96 g/mol
Exact Mass490.10
IUPAC Name5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCNC1)Nc1c(F)cccc1F
InChIInChI=1S/C23H21ClF2N4O2S/c24-14-8-6-13(7-9-14)19-11-18(21(33-19)22(31)28-15-3-2-10-27-12-15)29-23(32)30-20-16(25)4-1-5-17(20)26/h1,4-9,11,15,27H,2-3,10,12H2,(H,28,31)(H2,29,30,32)/t15-/m0/s1
InChIKeyWYEFHAANZVIBQE-HNNXBMFYSA-N
XLogP5.47
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 55.47
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-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide (CID 67078026) is 5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is O=C(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCNC1)Nc1c(F)cccc1F.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
The InChIKey is WYEFHAANZVIBQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2S/c24-14-8-6-13(7-9-14)19-11-18(21(33-19)22(31)28-15-3-2-10-27-12-15)29-23(32)30-20-16(25)4-1-5-17(20)26/h1,4-9,11,15,27H,2-3,10,12H2,(H,28,31)(H2,29,30,32)/t15-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide?
5-(4-chlorophenyl)-3-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 490.96 g/mol, XLogP of 5.47, 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-[(2,6-difluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 67078026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).