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

C21H27N3O2S — CID 20558685

IUPAC1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
SMILESCCC(C#CNCC(O)COc1ccccc1/C=C/c1nnc(C)s1)CC
InChIInChI=1S/C21H27N3O2S/c1-4-17(5-2)12-13-22-14-19(25)15-26-20-9-7-6-8-18(20)10-11-21-24-23-16(3)27-21/h6-11,17,19,22,25H,4-5,14-15H2,1-3H3/b11-10+
InChIKeyKCOMTOHZIGUXRC-ZHACJKMWSA-N
MW385.53 g/mol
LogP3.74
Rot. Bonds9

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

1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol (PubChem CID 20558685) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
PubChem CID20558685
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol
SMILESCCC(C#CNCC(O)COc1ccccc1/C=C/c1nnc(C)s1)CC
InChIInChI=1S/C21H27N3O2S/c1-4-17(5-2)12-13-22-14-19(25)15-26-20-9-7-6-8-18(20)10-11-21-24-23-16(3)27-21/h6-11,17,19,22,25H,4-5,14-15H2,1-3H3/b11-10+
InChIKeyKCOMTOHZIGUXRC-ZHACJKMWSA-N
XLogP3.74
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol (CID 20558685) is 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol is CCC(C#CNCC(O)COc1ccccc1/C=C/c1nnc(C)s1)CC.
What is the InChIKey of 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol?
The InChIKey is KCOMTOHZIGUXRC-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-4-17(5-2)12-13-22-14-19(25)15-26-20-9-7-6-8-18(20)10-11-21-24-23-16(3)27-21/h6-11,17,19,22,25H,4-5,14-15H2,1-3H3/b11-10+.
What are the key properties of 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol?
1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol has a molecular weight of 385.53 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpent-1-ynylamino)-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 20558685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).