[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

C17H20F2N4O4S2 — CID 11655245

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)c1sc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C17H20F2N4O4S2/c1-27-11-4-3-10(18)13(19)12(11)14(24)15-16(20)22-17(28-15)21-9-5-7-23(8-6-9)29(2,25)26/h3-4,9H,5-8,20H2,1-2H3,(H,21,22)
InChIKeyVHYXTORZGAPANF-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.08
Rot. Bonds6

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (PubChem CID 11655245) has the molecular formula C17H20F2N4O4S2 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
PubChem CID11655245
Molecular FormulaC17H20F2N4O4S2
Molecular Weight446.50 g/mol
Exact Mass446.09
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)c1sc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C17H20F2N4O4S2/c1-27-11-4-3-10(18)13(19)12(11)14(24)15-16(20)22-17(28-15)21-9-5-7-23(8-6-9)29(2,25)26/h3-4,9H,5-8,20H2,1-2H3,(H,21,22)
InChIKeyVHYXTORZGAPANF-UHFFFAOYSA-N
XLogP2.08
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (CID 11655245) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is COc1ccc(F)c(F)c1C(=O)c1sc(NC2CCN(S(C)(=O)=O)CC2)nc1N.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The InChIKey is VHYXTORZGAPANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O4S2/c1-27-11-4-3-10(18)13(19)12(11)14(24)15-16(20)22-17(28-15)21-9-5-7-23(8-6-9)29(2,25)26/h3-4,9H,5-8,20H2,1-2H3,(H,21,22).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone has a molecular weight of 446.50 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 11655245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).