[3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol

C14H23N3O2S — CID 97030483

IUPAC[3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol
SMILESCc1csc(N2CCCN(CC3(CO)COC3)CC2)n1
InChIInChI=1S/C14H23N3O2S/c1-12-7-20-13(15-12)17-4-2-3-16(5-6-17)8-14(9-18)10-19-11-14/h7,18H,2-6,8-11H2,1H3
InChIKeyPSBUVKKGULRPKM-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.97
Rot. Bonds4

About [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol

[3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol (PubChem CID 97030483) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol
PubChem CID97030483
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name[3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol
SMILESCc1csc(N2CCCN(CC3(CO)COC3)CC2)n1
InChIInChI=1S/C14H23N3O2S/c1-12-7-20-13(15-12)17-4-2-3-16(5-6-17)8-14(9-18)10-19-11-14/h7,18H,2-6,8-11H2,1H3
InChIKeyPSBUVKKGULRPKM-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol (CID 97030483) is [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol is Cc1csc(N2CCCN(CC3(CO)COC3)CC2)n1.
What is the InChIKey of [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol?
The InChIKey is PSBUVKKGULRPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-12-7-20-13(15-12)17-4-2-3-16(5-6-17)8-14(9-18)10-19-11-14/h7,18H,2-6,8-11H2,1H3.
What are the key properties of [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol?
[3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol has a molecular weight of 297.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 97030483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).