N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide

C17H18N4O2S — CID 35505774

IUPACN-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide
SMILESCCc1nnc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)s1
InChIInChI=1S/C17H18N4O2S/c1-2-15-20-21-17(24-15)19-14(22)10-5-11-3-6-12(7-4-11)16(23)18-13-8-9-13/h3-7,10,13H,2,8-9H2,1H3,(H,18,23)(H,19,21,22)/b10-5+
InChIKeyOMVMDHIWJMENRI-BJMVGYQFSA-N
MW342.42 g/mol
LogP2.64
Rot. Bonds6

About N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide (PubChem CID 35505774) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide
PubChem CID35505774
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide
SMILESCCc1nnc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)s1
InChIInChI=1S/C17H18N4O2S/c1-2-15-20-21-17(24-15)19-14(22)10-5-11-3-6-12(7-4-11)16(23)18-13-8-9-13/h3-7,10,13H,2,8-9H2,1H3,(H,18,23)(H,19,21,22)/b10-5+
InChIKeyOMVMDHIWJMENRI-BJMVGYQFSA-N
XLogP2.64
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
4-(cyclopropylcarbamoylamino)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55665906
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791702
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
N-cyclopropyl-4-[(E)-3-[2-(4-ethylbenzoyl)hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 134048452
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917
N-cyclopropyl-4-[(E)-3-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]benzamide
CID 46569043
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 54787180
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 107641908
(E)-3-(4-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19164261
N-cyclopropyl-4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35747688

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide (CID 35505774) is N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide is CCc1nnc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)s1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is OMVMDHIWJMENRI-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-15-20-21-17(24-15)19-14(22)10-5-11-3-6-12(7-4-11)16(23)18-13-8-9-13/h3-7,10,13H,2,8-9H2,1H3,(H,18,23)(H,19,21,22)/b10-5+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 342.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 35505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).