3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid

C16H18N4O3S — CID 5114070

IUPAC3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid
SMILESCCCc1nnc(NC(=O)CNc2ccc(C=CC(=O)O)cc2)s1
InChIInChI=1S/C16H18N4O3S/c1-2-3-14-19-20-16(24-14)18-13(21)10-17-12-7-4-11(5-8-12)6-9-15(22)23/h4-9,17H,2-3,10H2,1H3,(H,22,23)(H,18,20,21)
InChIKeyGDXSKBOXGKCOQM-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.64
Rot. Bonds8

About 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid

3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid (PubChem CID 5114070) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid
PubChem CID5114070
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid
SMILESCCCc1nnc(NC(=O)CNc2ccc(C=CC(=O)O)cc2)s1
InChIInChI=1S/C16H18N4O3S/c1-2-3-14-19-20-16(24-14)18-13(21)10-17-12-7-4-11(5-8-12)6-9-15(22)23/h4-9,17H,2-3,10H2,1H3,(H,22,23)(H,18,20,21)
InChIKeyGDXSKBOXGKCOQM-UHFFFAOYSA-N
XLogP2.64
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 103607106
(E)-3-(4-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6255070
3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid
CID 70107822
N-ethyl-N'-(5-propyl-1,3,4-thiadiazol-2-yl)propanediamide
CID 676814
(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
N-(3-methylphenyl)-2-[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanylacetamide
CID 78792369
(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78792560
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
2-tert-butylsulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78792540
(E)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2237000

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid (CID 5114070) is 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid is CCCc1nnc(NC(=O)CNc2ccc(C=CC(=O)O)cc2)s1.
What is the InChIKey of 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is GDXSKBOXGKCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-2-3-14-19-20-16(24-14)18-13(21)10-17-12-7-4-11(5-8-12)6-9-15(22)23/h4-9,17H,2-3,10H2,1H3,(H,22,23)(H,18,20,21).
What are the key properties of 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 5114070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).