2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine

C18H25N3OS — CID 112796604

IUPAC2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine
SMILESCC1CCCCC1NCc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C18H25N3OS/c1-12-6-2-4-8-14(12)19-11-17-20-21-18(22-17)16-10-13-7-3-5-9-15(13)23-16/h10,12,14,19H,2-9,11H2,1H3
InChIKeyRWPTTZIIEFGNMZ-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.35
Rot. Bonds4

About 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine

2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine (PubChem CID 112796604) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine
PubChem CID112796604
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine
SMILESCC1CCCCC1NCc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C18H25N3OS/c1-12-6-2-4-8-14(12)19-11-17-20-21-18(22-17)16-10-13-7-3-5-9-15(13)23-16/h10,12,14,19H,2-9,11H2,1H3
InChIKeyRWPTTZIIEFGNMZ-UHFFFAOYSA-N
XLogP4.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 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) is 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine is CC1CCCCC1NCc1nnc(-c2cc3c(s2)CCCC3)o1.
What is the InChIKey of 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine?
The InChIKey is RWPTTZIIEFGNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-6-2-4-8-14(12)19-11-17-20-21-18(22-17)16-10-13-7-3-5-9-15(13)23-16/h10,12,14,19H,2-9,11H2,1H3.
What are the key properties of 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine?
2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine has a molecular weight of 331.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 112796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).