[(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C14H21N3O2S — CID 95307332

IUPAC[(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C14H21N3O2S/c18-14(12-2-7-19-9-12)17-4-1-3-16(5-6-17)8-13-10-20-11-15-13/h10-12H,1-9H2/t12-/m1/s1
InChIKeyFRFKLPBRBAXFLS-GFCCVEGCSA-N
MW295.41 g/mol
LogP1.21
Rot. Bonds3

About [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone

[(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 95307332) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID95307332
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name[(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@@H]1CCOC1)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C14H21N3O2S/c18-14(12-2-7-19-9-12)17-4-1-3-16(5-6-17)8-13-10-20-11-15-13/h10-12H,1-9H2/t12-/m1/s1
InChIKeyFRFKLPBRBAXFLS-GFCCVEGCSA-N
XLogP1.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 95307332) is [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C([C@@H]1CCOC1)N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FRFKLPBRBAXFLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O2S/c18-14(12-2-7-19-9-12)17-4-1-3-16(5-6-17)8-13-10-20-11-15-13/h10-12H,1-9H2/t12-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
[(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 295.41 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95307332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).