N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine

C16H21N3OS — CID 50953968

IUPACN-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine
SMILESCc1ccc(-c2noc(C(C)NC3CCSCC3)n2)cc1
InChIInChI=1S/C16H21N3OS/c1-11-3-5-13(6-4-11)15-18-16(20-19-15)12(2)17-14-7-9-21-10-8-14/h3-6,12,14,17H,7-10H2,1-2H3
InChIKeyQCTLNRACSIMZDO-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.59
Rot. Bonds4

About N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine

N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine (PubChem CID 50953968) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine
PubChem CID50953968
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine
SMILESCc1ccc(-c2noc(C(C)NC3CCSCC3)n2)cc1
InChIInChI=1S/C16H21N3OS/c1-11-3-5-13(6-4-11)15-18-16(20-19-15)12(2)17-14-7-9-21-10-8-14/h3-6,12,14,17H,7-10H2,1-2H3
InChIKeyQCTLNRACSIMZDO-UHFFFAOYSA-N
XLogP3.59
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine?
The IUPAC name of N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine (CID 50953968) is N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine.
What is the SMILES notation for N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine?
The canonical SMILES for N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine is Cc1ccc(-c2noc(C(C)NC3CCSCC3)n2)cc1.
What is the InChIKey of N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine?
The InChIKey is QCTLNRACSIMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-3-5-13(6-4-11)15-18-16(20-19-15)12(2)17-14-7-9-21-10-8-14/h3-6,12,14,17H,7-10H2,1-2H3.
What are the key properties of N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine?
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine has a molecular weight of 303.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]thian-4-amine is sourced from PubChem (CID 50953968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).