1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol

C25H27F4N3O3S — CID 170601142

IUPAC1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1cc(F)c(-c2nc(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)c(CO)s2)cc1F
InChIInChI=1S/C25H27F4N3O3S/c1-35-19-11-17(26)16(10-18(19)27)24-31-23(20(13-33)36-24)32-9-5-8-25(14-32,21(34)22(28)29)30-12-15-6-3-2-4-7-15/h2-4,6-7,10-11,21-22,30,33-34H,5,8-9,12-14H2,1H3
InChIKeyNLFQMNPNGGSUBL-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.34
Rot. Bonds9

About 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol

1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601142) has the molecular formula C25H27F4N3O3S and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
PubChem CID170601142
Molecular FormulaC25H27F4N3O3S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCOc1cc(F)c(-c2nc(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)c(CO)s2)cc1F
InChIInChI=1S/C25H27F4N3O3S/c1-35-19-11-17(26)16(10-18(19)27)24-31-23(20(13-33)36-24)32-9-5-8-25(14-32,21(34)22(28)29)30-12-15-6-3-2-4-7-15/h2-4,6-7,10-11,21-22,30,33-34H,5,8-9,12-14H2,1H3
InChIKeyNLFQMNPNGGSUBL-UHFFFAOYSA-N
XLogP4.34
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol (CID 170601142) is 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2nc(N3CCCC(NCc4ccccc4)(C(O)C(F)F)C3)c(CO)s2)cc1F.
What is the InChIKey of 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is NLFQMNPNGGSUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3S/c1-35-19-11-17(26)16(10-18(19)27)24-31-23(20(13-33)36-24)32-9-5-8-25(14-32,21(34)22(28)29)30-12-15-6-3-2-4-7-15/h2-4,6-7,10-11,21-22,30,33-34H,5,8-9,12-14H2,1H3.
What are the key properties of 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol?
1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 525.57 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)-1-[2-(2,5-difluoro-4-methoxyphenyl)-5-(hydroxymethyl)-1,3-thiazol-4-yl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).