3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol

C14H26F2N2OS — CID 177033393

IUPAC3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol
SMILESCC(C)N1CC(C2CN(C)CCCS2)C(O)C(F)(F)C1
InChIInChI=1S/C14H26F2N2OS/c1-10(2)18-7-11(13(19)14(15,16)9-18)12-8-17(3)5-4-6-20-12/h10-13,19H,4-9H2,1-3H3
InChIKeyJQBVNSNOAKZWSZ-UHFFFAOYSA-N
MW308.44 g/mol
LogP1.76
Rot. Bonds2

About 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol

3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol (PubChem CID 177033393) has the molecular formula C14H26F2N2OS and a molecular weight of 308.44 g/mol. Its IUPAC name is 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol
PubChem CID177033393
Molecular FormulaC14H26F2N2OS
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol
SMILESCC(C)N1CC(C2CN(C)CCCS2)C(O)C(F)(F)C1
InChIInChI=1S/C14H26F2N2OS/c1-10(2)18-7-11(13(19)14(15,16)9-18)12-8-17(3)5-4-6-20-12/h10-13,19H,4-9H2,1-3H3
InChIKeyJQBVNSNOAKZWSZ-UHFFFAOYSA-N
XLogP1.76
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol?
The IUPAC name of 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol (CID 177033393) is 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol.
What is the SMILES notation for 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol?
The canonical SMILES for 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol is CC(C)N1CC(C2CN(C)CCCS2)C(O)C(F)(F)C1.
What is the InChIKey of 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol?
The InChIKey is JQBVNSNOAKZWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N2OS/c1-10(2)18-7-11(13(19)14(15,16)9-18)12-8-17(3)5-4-6-20-12/h10-13,19H,4-9H2,1-3H3.
What are the key properties of 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol?
3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol has a molecular weight of 308.44 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-(4-methyl-1,4-thiazepan-2-yl)-1-propan-2-ylpiperidin-4-ol is sourced from PubChem (CID 177033393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).