N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C18H15ClF3N5O2S2 — CID 17459296

About N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 17459296) has the molecular formula C18H15ClF3N5O2S2 and a molecular weight of 489.93 g/mol. Its IUPAC name is N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 17459296
• Molecular Formula: C18H15ClF3N5O2S2
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.03
• IUPAC Name: N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: O=C(Cc1csc(NC(=O)c2cccs2)n1)NCCNc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C18H15ClF3N5O2S2/c19-12-6-10(18(20,21)22)8-25-15(12)24-4-3-23-14(28)7-11-9-31-17(26-11)27-16(29)13-2-1-5-30-13/h1-2,5-6,8-9H,3-4,7H2,(H,23,28)(H,24,25)(H,26,27,29)
• InChIKey: NMWBCDYCUHITGT-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 17459296) is N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C(Cc1csc(NC(=O)c2cccs2)n1)NCCNc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is NMWBCDYCUHITGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S2/c19-12-6-10(18(20,21)22)8-25-15(12)24-4-3-23-14(28)7-11-9-31-17(26-11)27-16(29)13-2-1-5-30-13/h1-2,5-6,8-9H,3-4,7H2,(H,23,28)(H,24,25)(H,26,27,29).

What are the key properties of N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 489.93 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 17459296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).