1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol

C18H21N3O2S — CID 70563826

IUPAC1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
SMILESCCC#CNCC(O)COc1ccccc1C=Cc1nnc(C)s1
InChIInChI=1S/C18H21N3O2S/c1-3-4-11-19-12-16(22)13-23-17-8-6-5-7-15(17)9-10-18-21-20-14(2)24-18/h5-10,16,19,22H,3,12-13H2,1-2H3
InChIKeyKJXXYAUYWPPDAY-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.72
Rot. Bonds7

About 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol

1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 70563826) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID70563826
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
SMILESCCC#CNCC(O)COc1ccccc1C=Cc1nnc(C)s1
InChIInChI=1S/C18H21N3O2S/c1-3-4-11-19-12-16(22)13-23-17-8-6-5-7-15(17)9-10-18-21-20-14(2)24-18/h5-10,16,19,22H,3,12-13H2,1-2H3
InChIKeyKJXXYAUYWPPDAY-UHFFFAOYSA-N
XLogP2.72
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
CID 20558685
1-[(1-methylcyclobutyl)amino]-3-[2-[(Z)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
CID 70565218
1-(propan-2-ylamino)-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 11242136
1-(tert-butylamino)-3-[2-[(E)-2-(3,4-dimethyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 13015339
1-(tert-butylamino)-3-[2-[(Z)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 70568438
3-[2-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 66896080
1-[2-[(E)-prop-1-enyl]phenoxy]tetradecan-2-ol
CID 155122599
1-(tert-butylamino)-3-[2-[2-(3-propan-2-yl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 56633979
1-(cyclopropylamino)-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 12894261
1-[2-[2-(2-methoxy-5-methyl-1,3-thiazol-4-yl)ethenyl]phenoxy]propan-2-ol
CID 67757473
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 78974915
(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol
CID 163312320

Frequently Asked Questions

What is the IUPAC name of 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol (CID 70563826) is 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol is CCC#CNCC(O)COc1ccccc1C=Cc1nnc(C)s1.
What is the InChIKey of 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is KJXXYAUYWPPDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-4-11-19-12-16(22)13-23-17-8-6-5-7-15(17)9-10-18-21-20-14(2)24-18/h5-10,16,19,22H,3,12-13H2,1-2H3.
What are the key properties of 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol?
1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 343.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-1-ynylamino)-3-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 70563826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).