N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C13H21N3OS — CID 124841051

IUPACN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)n1
InChIInChI=1S/C13H21N3OS/c1-7(2)11-15-12(18-16-11)14-9-8-5-6-17-10(8)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,14,15,16)/t8-,9-,10-/m1/s1
InChIKeyVNVJSKDVHXNSNB-OPRDCNLKSA-N
MW267.40 g/mol
LogP2.89
Rot. Bonds3

About N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 124841051) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID124841051
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)n1
InChIInChI=1S/C13H21N3OS/c1-7(2)11-15-12(18-16-11)14-9-8-5-6-17-10(8)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,14,15,16)/t8-,9-,10-/m1/s1
InChIKeyVNVJSKDVHXNSNB-OPRDCNLKSA-N
XLogP2.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 124841051) is N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)n1.
What is the InChIKey of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is VNVJSKDVHXNSNB-OPRDCNLKSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-7(2)11-15-12(18-16-11)14-9-8-5-6-17-10(8)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,14,15,16)/t8-,9-,10-/m1/s1.
What are the key properties of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 267.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 124841051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).