2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide

C19H18F2N4O4S2 — CID 44623177

IUPAC2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2nc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1
InChIInChI=1S/C19H18F2N4O4S2/c1-19(2,27)9-6-11(20)14(12(21)7-9)17-25-15(16(22)26)18(30-17)24-13-5-4-10(8-23-13)31(3,28)29/h4-8,27H,1-3H3,(H2,22,26)(H,23,24)
InChIKeyBZZVXOAAMRZKMD-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.96
Rot. Bonds6

About 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 44623177) has the molecular formula C19H18F2N4O4S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID44623177
Molecular FormulaC19H18F2N4O4S2
Molecular Weight468.51 g/mol
Exact Mass468.07
IUPAC Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2nc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1
InChIInChI=1S/C19H18F2N4O4S2/c1-19(2,27)9-6-11(20)14(12(21)7-9)17-25-15(16(22)26)18(30-17)24-13-5-4-10(8-23-13)31(3,28)29/h4-8,27H,1-3H3,(H2,22,26)(H,23,24)
InChIKeyBZZVXOAAMRZKMD-UHFFFAOYSA-N
XLogP2.96
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide (CID 44623177) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide is CC(C)(O)c1cc(F)c(-c2nc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is BZZVXOAAMRZKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O4S2/c1-19(2,27)9-6-11(20)14(12(21)7-9)17-25-15(16(22)26)18(30-17)24-13-5-4-10(8-23-13)31(3,28)29/h4-8,27H,1-3H3,(H2,22,26)(H,23,24).
What are the key properties of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide?
2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[(5-methylsulfonyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 44623177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).