(E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C15H18N4OS — CID 84560253

IUPAC(E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCC(C)Cc1nnc(NC(=O)/C=C/c2ccc(N)cc2)s1
InChIInChI=1S/C15H18N4OS/c1-10(2)9-14-18-19-15(21-14)17-13(20)8-5-11-3-6-12(16)7-4-11/h3-8,10H,9,16H2,1-2H3,(H,17,19,20)/b8-5+
InChIKeyJQLDXXKJPUTJLK-VMPITWQZSA-N
MW302.40 g/mol
LogP2.97
Rot. Bonds5

About (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 84560253) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID84560253
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCC(C)Cc1nnc(NC(=O)/C=C/c2ccc(N)cc2)s1
InChIInChI=1S/C15H18N4OS/c1-10(2)9-14-18-19-15(21-14)17-13(20)8-5-11-3-6-12(16)7-4-11/h3-8,10H,9,16H2,1-2H3,(H,17,19,20)/b8-5+
InChIKeyJQLDXXKJPUTJLK-VMPITWQZSA-N
XLogP2.97
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19164261
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 895601
(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 24836004
(E)-3-(5-methylfuran-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17448939
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 107641908
3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 890740
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(E)-3-(4-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6255070
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791702

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 84560253) is (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is CC(C)Cc1nnc(NC(=O)/C=C/c2ccc(N)cc2)s1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is JQLDXXKJPUTJLK-VMPITWQZSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10(2)9-14-18-19-15(21-14)17-13(20)8-5-11-3-6-12(16)7-4-11/h3-8,10H,9,16H2,1-2H3,(H,17,19,20)/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 302.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 84560253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).