N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide

C9H11N3OS — CID 4799650

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide
SMILESCC=CC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C9H11N3OS/c1-2-3-7(13)10-9-12-11-8(14-9)6-4-5-6/h2-3,6H,4-5H2,1H3,(H,10,12,13)
InChIKeyQTVNEEFBPMTMDB-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.93
Rot. Bonds3

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide (PubChem CID 4799650) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide
PubChem CID4799650
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide
SMILESCC=CC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C9H11N3OS/c1-2-3-7(13)10-9-12-11-8(14-9)6-4-5-6/h2-3,6H,4-5H2,1H3,(H,10,12,13)
InChIKeyQTVNEEFBPMTMDB-UHFFFAOYSA-N
XLogP1.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 110459746
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 6214244
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 6163871
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4812433
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4812428
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 8502989
cis-(1R,2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 841900
3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 74615544
3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-ethyl-1-methylurea
CID 86768814
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 30279764
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 42936586
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19229102

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide (CID 4799650) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide is CC=CC(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide?
The InChIKey is QTVNEEFBPMTMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-2-3-7(13)10-9-12-11-8(14-9)6-4-5-6/h2-3,6H,4-5H2,1H3,(H,10,12,13).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide has a molecular weight of 209.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide is sourced from PubChem (CID 4799650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).