3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol

C17H23N3O2S — CID 126785959

IUPAC3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol
SMILESCN(Cc1nnc(-c2cc3c(s2)CCCC3)o1)CC1CC(O)C1
InChIInChI=1S/C17H23N3O2S/c1-20(9-11-6-13(21)7-11)10-16-18-19-17(22-16)15-8-12-4-2-3-5-14(12)23-15/h8,11,13,21H,2-7,9-10H2,1H3
InChIKeyMRVARDKJJFNICD-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.88
Rot. Bonds5

About 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol

3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol (PubChem CID 126785959) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol
PubChem CID126785959
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol
SMILESCN(Cc1nnc(-c2cc3c(s2)CCCC3)o1)CC1CC(O)C1
InChIInChI=1S/C17H23N3O2S/c1-20(9-11-6-13(21)7-11)10-16-18-19-17(22-16)15-8-12-4-2-3-5-14(12)23-15/h8,11,13,21H,2-7,9-10H2,1H3
InChIKeyMRVARDKJJFNICD-UHFFFAOYSA-N
XLogP2.88
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol with MolForge

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Related Compounds

N,N-dimethyl-1-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-amine
CID 126776149
[1-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclopropyl]methanol
CID 126793231
N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 112799683
N,1-dimethyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrazol-4-amine
CID 75507569
methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate
CID 112803345
N-methyl-3-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55039601
2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine
CID 112796604
3-methyl-1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]azetidine-3-carbonitrile
CID 122150160
N-(2-methoxyphenyl)-2-[propyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]acetamide
CID 112796419
1-(furan-2-yl)-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 112796414
2-[1-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylamino]cyclopentyl]ethanol
CID 154760974
4-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1,4-thiazinane 1-oxide
CID 86792707

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol (CID 126785959) is 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol is CN(Cc1nnc(-c2cc3c(s2)CCCC3)o1)CC1CC(O)C1.
What is the InChIKey of 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol?
The InChIKey is MRVARDKJJFNICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-20(9-11-6-13(21)7-11)10-16-18-19-17(22-16)15-8-12-4-2-3-5-14(12)23-15/h8,11,13,21H,2-7,9-10H2,1H3.
What are the key properties of 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol?
3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol has a molecular weight of 333.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 126785959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).