2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile

C15H18N4OS — CID 106260993

IUPAC2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile
SMILESCC(C)Cc1nnc(NCc2cccc(OCC#N)c2)s1
InChIInChI=1S/C15H18N4OS/c1-11(2)8-14-18-19-15(21-14)17-10-12-4-3-5-13(9-12)20-7-6-16/h3-5,9,11H,7-8,10H2,1-2H3,(H,17,19)
InChIKeyQMOBIPYDBRNFTB-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.25
Rot. Bonds7

About 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile

2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile (PubChem CID 106260993) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile
PubChem CID106260993
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile
SMILESCC(C)Cc1nnc(NCc2cccc(OCC#N)c2)s1
InChIInChI=1S/C15H18N4OS/c1-11(2)8-14-18-19-15(21-14)17-10-12-4-3-5-13(9-12)20-7-6-16/h3-5,9,11H,7-8,10H2,1-2H3,(H,17,19)
InChIKeyQMOBIPYDBRNFTB-UHFFFAOYSA-N
XLogP3.25
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926045
5-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 106260097
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-methoxy-5-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 103926051
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
2,6-dibromo-4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260929
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934075
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile (CID 106260993) is 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile is CC(C)Cc1nnc(NCc2cccc(OCC#N)c2)s1.
What is the InChIKey of 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is QMOBIPYDBRNFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11(2)8-14-18-19-15(21-14)17-10-12-4-3-5-13(9-12)20-7-6-16/h3-5,9,11H,7-8,10H2,1-2H3,(H,17,19).
What are the key properties of 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile?
2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 302.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 106260993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).