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

C14H23N3O2S — CID 70738978

IUPAC6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol
SMILESOC1(CN2CCCC2)COCCN(Cc2nccs2)C1
InChIInChI=1S/C14H23N3O2S/c18-14(10-16-4-1-2-5-16)11-17(6-7-19-12-14)9-13-15-3-8-20-13/h3,8,18H,1-2,4-7,9-12H2
InChIKeyJMVWIZBBFBPKOO-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.80
Rot. Bonds4

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

6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol (PubChem CID 70738978) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol
PubChem CID70738978
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol
SMILESOC1(CN2CCCC2)COCCN(Cc2nccs2)C1
InChIInChI=1S/C14H23N3O2S/c18-14(10-16-4-1-2-5-16)11-17(6-7-19-12-14)9-13-15-3-8-20-13/h3,8,18H,1-2,4-7,9-12H2
InChIKeyJMVWIZBBFBPKOO-UHFFFAOYSA-N
XLogP0.80
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.80
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-ylmethyl)-1,4-oxazepan-6-ol?
The IUPAC name of 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol (CID 70738978) is 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol?
The canonical SMILES for 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol is OC1(CN2CCCC2)COCCN(Cc2nccs2)C1.
What is the InChIKey of 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol?
The InChIKey is JMVWIZBBFBPKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c18-14(10-16-4-1-2-5-16)11-17(6-7-19-12-14)9-13-15-3-8-20-13/h3,8,18H,1-2,4-7,9-12H2.
What are the key properties of 6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol?
6-(pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,4-oxazepan-6-ol has a molecular weight of 297.42 g/mol, XLogP of 0.80, 4 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-ylmethyl)-1,4-oxazepan-6-ol is sourced from PubChem (CID 70738978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).