6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol

C13H21N3O2S — CID 70779682

IUPAC6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol
SMILESOC1(CN2CCCC2)COCCN(c2nccs2)C1
InChIInChI=1S/C13H21N3O2S/c17-13(9-15-4-1-2-5-15)10-16(6-7-18-11-13)12-14-3-8-19-12/h3,8,17H,1-2,4-7,9-11H2
InChIKeyVKECLTLGESHQRI-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.81
Rot. Bonds3

About 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol

6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol (PubChem CID 70779682) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol
PubChem CID70779682
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol
SMILESOC1(CN2CCCC2)COCCN(c2nccs2)C1
InChIInChI=1S/C13H21N3O2S/c17-13(9-15-4-1-2-5-15)10-16(6-7-18-11-13)12-14-3-8-19-12/h3,8,17H,1-2,4-7,9-11H2
InChIKeyVKECLTLGESHQRI-UHFFFAOYSA-N
XLogP0.81
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol?
The IUPAC name of 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol (CID 70779682) is 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol?
The canonical SMILES for 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol is OC1(CN2CCCC2)COCCN(c2nccs2)C1.
What is the InChIKey of 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol?
The InChIKey is VKECLTLGESHQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c17-13(9-15-4-1-2-5-15)10-16(6-7-18-11-13)12-14-3-8-19-12/h3,8,17H,1-2,4-7,9-11H2.
What are the key properties of 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol?
6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol has a molecular weight of 283.40 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 70779682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).