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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Related Compounds

6-(Pyrrolidin-1-ylmethyl)-4-(1,3-thiazol-2-yl)-1,4-oxazepan-6-ol
CID 70779682
8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118746450
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 118747132
(2S)-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 164630506
8-Prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131662866
8-(2-Methoxyethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134072858
5-(Thiazol-2-yl)-4-oxa-1-azabicyclo[3.2.1]octane
CID 58513737
3-{[(2-Methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}pyrrolidin-3-OL
CID 70719640
(3R*,4S*)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol
CID 74236382
1-Methoxy-3-[methyl(1,3-thiazol-2-ylmethyl)amino]propan-2-ol
CID 79493515
(3S,4R)-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-3,4-diol
CID 80319133
(3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol
CID 95861655

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).