2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline

C14H17N3OS — CID 107131572

IUPAC2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline
SMILESCc1ccc(-c2nnco2)cc1NCC1CCSC1
InChIInChI=1S/C14H17N3OS/c1-10-2-3-12(14-17-16-9-18-14)6-13(10)15-7-11-4-5-19-8-11/h2-3,6,9,11,15H,4-5,7-8H2,1H3
InChIKeyZURBKDDPNBJLIL-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.21
Rot. Bonds4

About 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline

2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131572) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131572
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline
SMILESCc1ccc(-c2nnco2)cc1NCC1CCSC1
InChIInChI=1S/C14H17N3OS/c1-10-2-3-12(14-17-16-9-18-14)6-13(10)15-7-11-4-5-19-8-11/h2-3,6,9,11,15H,4-5,7-8H2,1H3
InChIKeyZURBKDDPNBJLIL-UHFFFAOYSA-N
XLogP3.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 103438990
N-(dicyclopropylmethyl)-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701841
N-(1-cyclopropylethyl)-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701835
2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiadiazol-4-ylmethyl)aniline
CID 43701909
2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701561
2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657222
N-[(3,5-dichlorophenyl)methyl]-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 122157141
2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131111
3-chloro-2,2-dimethyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 63679608
N-[(3-chlorophenyl)methyl]-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701810
4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131146
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline (CID 107131572) is 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline is Cc1ccc(-c2nnco2)cc1NCC1CCSC1.
What is the InChIKey of 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is ZURBKDDPNBJLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-2-3-12(14-17-16-9-18-14)6-13(10)15-7-11-4-5-19-8-11/h2-3,6,9,11,15H,4-5,7-8H2,1H3.
What are the key properties of 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline?
2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 275.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,3,4-oxadiazol-2-yl)-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).