(3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine

C12H21N3OS — CID 125435143

IUPAC(3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine
SMILESCC(C)(C)c1noc(CN[C@@H]2CCCSC2)n1
InChIInChI=1S/C12H21N3OS/c1-12(2,3)11-14-10(16-15-11)7-13-9-5-4-6-17-8-9/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyYRPQYTYDPMKLPG-SECBINFHSA-N
MW255.39 g/mol
LogP2.35
Rot. Bonds3

About (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine

(3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine (PubChem CID 125435143) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine.

Molecular Properties

Compound Name(3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine
PubChem CID125435143
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name(3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine
SMILESCC(C)(C)c1noc(CN[C@@H]2CCCSC2)n1
InChIInChI=1S/C12H21N3OS/c1-12(2,3)11-14-10(16-15-11)7-13-9-5-4-6-17-8-9/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKeyYRPQYTYDPMKLPG-SECBINFHSA-N
XLogP2.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
CID 61014333
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]thian-3-amine
CID 115882106
(3R)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]thiolan-3-amine
CID 95138034
N-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 116740963
3-tert-butyl-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 94181815
2,2-dimethyl-3-(thian-3-ylamino)propanenitrile
CID 104587292
N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 79963502
5-[[[(3R)-thian-3-yl]amino]methyl]-1,3,4-thiadiazol-2-amine
CID 125437741
N,N-dimethyl-5-[(thian-3-ylamino)methyl]-1,3-thiazol-2-amine
CID 115676041
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine?
The IUPAC name of (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine (CID 125435143) is (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine.
What is the SMILES notation for (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine?
The canonical SMILES for (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine is CC(C)(C)c1noc(CN[C@@H]2CCCSC2)n1.
What is the InChIKey of (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine?
The InChIKey is YRPQYTYDPMKLPG-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-12(2,3)11-14-10(16-15-11)7-13-9-5-4-6-17-8-9/h9,13H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine?
(3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine has a molecular weight of 255.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]thian-3-amine is sourced from PubChem (CID 125435143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).