5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C23H21F2N5O2S2 — CID 25126164

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25126164) has the molecular formula C23H21F2N5O2S2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 25126164
• Molecular Formula: C23H21F2N5O2S2
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.11
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CNc4nccs4)n3)s2)c(F)c1
• InChI: InChI=1S/C23H21F2N5O2S2/c1-23(2,32)12-8-15(24)19(16(25)9-12)17-10-14(20(26)31)21(34-17)30-18-5-3-4-13(29-18)11-28-22-27-6-7-33-22/h3-10,32H,11H2,1-2H3,(H2,26,31)(H,27,28)(H,29,30)
• InChIKey: PDWZWFNKXFJUQZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 113.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25126164) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CNc4nccs4)n3)s2)c(F)c1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is PDWZWFNKXFJUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2S2/c1-23(2,32)12-8-15(24)19(16(25)9-12)17-10-14(20(26)31)21(34-17)30-18-5-3-4-13(29-18)11-28-22-27-6-7-33-22/h3-10,32H,11H2,1-2H3,(H2,26,31)(H,27,28)(H,29,30).

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25126164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).