N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine

C13H21N3OS — CID 100897500

IUPACN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCc1nnc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)s1
InChIInChI=1S/C13H21N3OS/c1-2-4-12-15-16-13(18-12)14-10-5-3-6-11-9(10)7-8-17-11/h9-11H,2-8H2,1H3,(H,14,16)/t9-,10+,11+/m0/s1
InChIKeyCRYQUYAUJGAQQB-HBNTYKKESA-N
MW267.40 g/mol
LogP2.86
Rot. Bonds4

About N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine

N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 100897500) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine
PubChem CID100897500
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCc1nnc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)s1
InChIInChI=1S/C13H21N3OS/c1-2-4-12-15-16-13(18-12)14-10-5-3-6-11-9(10)7-8-17-11/h9-11H,2-8H2,1H3,(H,14,16)/t9-,10+,11+/m0/s1
InChIKeyCRYQUYAUJGAQQB-HBNTYKKESA-N
XLogP2.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-5-propyl-1,3,4-thiadiazol-2-amine
CID 2305533
5-ethyl-N-(2-methyloxolan-3-yl)-1,3,4-thiadiazol-2-amine
CID 107647863
5-ethyl-N-(2-methylcyclopentyl)-1,3,4-thiadiazol-2-amine
CID 107647698
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylamino)-4-chloro-1,3-thiazole-5-carboxylate
CID 133364786
5-propyl-N-(2,2,5,5-tetramethyloxolan-3-yl)-1,3,4-thiadiazol-2-amine
CID 133439393
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine
CID 133364679
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-5-bromopyrimidin-2-amine
CID 86769592
N-(2-methylcyclopentyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260329
N-[1-(4-methylmorpholin-2-yl)ethyl]-5-propyl-1,3,4-thiadiazol-2-amine
CID 133386244
5-ethyl-N-(2-propan-2-yloxan-4-yl)-1,3,4-thiadiazol-2-amine
CID 107648011
(3aR,6aR)-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide
CID 99778298
N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 124571761

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine (CID 100897500) is N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine is CCCc1nnc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)s1.
What is the InChIKey of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is CRYQUYAUJGAQQB-HBNTYKKESA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-4-12-15-16-13(18-12)14-10-5-3-6-11-9(10)7-8-17-11/h9-11H,2-8H2,1H3,(H,14,16)/t9-,10+,11+/m0/s1.
What are the key properties of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine?
N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 267.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-5-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 100897500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).