N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide

C29H27F3N4O5S2 — CID 118543265

IUPACN-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
SMILESCOCN(c1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(NC(C)=O)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C29H27F3N4O5S2/c1-17(37)34-25-14-19(8-11-33-25)28-27(35-29(42-28)18-9-12-41-13-10-18)21-4-3-5-23(26(21)32)36(16-40-2)43(38,39)24-15-20(30)6-7-22(24)31/h3-8,11,14-15,18H,9-10,12-13,16H2,1-2H3,(H,33,34,37)
InChIKeyIKVBEUHMAXYNPF-UHFFFAOYSA-N
MW632.69 g/mol
LogP5.94
Rot. Bonds9

About N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide

N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide (PubChem CID 118543265) has the molecular formula C29H27F3N4O5S2 and a molecular weight of 632.69 g/mol. Its IUPAC name is N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
PubChem CID118543265
Molecular FormulaC29H27F3N4O5S2
Molecular Weight632.69 g/mol
Exact Mass632.14
IUPAC NameN-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide
SMILESCOCN(c1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(NC(C)=O)c2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C29H27F3N4O5S2/c1-17(37)34-25-14-19(8-11-33-25)28-27(35-29(42-28)18-9-12-41-13-10-18)21-4-3-5-23(26(21)32)36(16-40-2)43(38,39)24-15-20(30)6-7-22(24)31/h3-8,11,14-15,18H,9-10,12-13,16H2,1-2H3,(H,33,34,37)
InChIKeyIKVBEUHMAXYNPF-UHFFFAOYSA-N
XLogP5.94
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide (CID 118543265) is N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide is COCN(c1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(NC(C)=O)c2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
The InChIKey is IKVBEUHMAXYNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O5S2/c1-17(37)34-25-14-19(8-11-33-25)28-27(35-29(42-28)18-9-12-41-13-10-18)21-4-3-5-23(26(21)32)36(16-40-2)43(38,39)24-15-20(30)6-7-22(24)31/h3-8,11,14-15,18H,9-10,12-13,16H2,1-2H3,(H,33,34,37).
What are the key properties of N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide?
N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide has a molecular weight of 632.69 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118543265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).