(E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide

C12H17N3O2S — CID 134355236

IUPAC(E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide
SMILESCCN(CC)C(=O)/C=C/C(=O)Nc1nc(C)cs1
InChIInChI=1S/C12H17N3O2S/c1-4-15(5-2)11(17)7-6-10(16)14-12-13-9(3)8-18-12/h6-8H,4-5H2,1-3H3,(H,13,14,16)/b7-6+
InChIKeyPRPUJUDYVGOHJO-VOTSOKGWSA-N
MW267.35 g/mol
LogP1.81
Rot. Bonds5

About (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide

(E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide (PubChem CID 134355236) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide
PubChem CID134355236
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name(E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide
SMILESCCN(CC)C(=O)/C=C/C(=O)Nc1nc(C)cs1
InChIInChI=1S/C12H17N3O2S/c1-4-15(5-2)11(17)7-6-10(16)14-12-13-9(3)8-18-12/h6-8H,4-5H2,1-3H3,(H,13,14,16)/b7-6+
InChIKeyPRPUJUDYVGOHJO-VOTSOKGWSA-N
XLogP1.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.81
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

1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 71346775
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CID 898821
N-ethyl-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 814196
N-(4-methyl-1,3-thiazol-2-yl)tetradecanamide
CID 139176889
2-methyl-N-(4-methyl-1,3-thiazol-2-yl)pent-2-enamide
CID 75895895
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
(E)-3-(5-bromofuran-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 40650766
2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl-propylamino]acetic acid
CID 61196097
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 42768353
5-hydroxy-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 79198899
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 47123357

Frequently Asked Questions

What is the IUPAC name of (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide?
The IUPAC name of (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide (CID 134355236) is (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide.
What is the SMILES notation for (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide?
The canonical SMILES for (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide is CCN(CC)C(=O)/C=C/C(=O)Nc1nc(C)cs1.
What is the InChIKey of (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide?
The InChIKey is PRPUJUDYVGOHJO-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-15(5-2)11(17)7-6-10(16)14-12-13-9(3)8-18-12/h6-8H,4-5H2,1-3H3,(H,13,14,16)/b7-6+.
What are the key properties of (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide?
(E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide has a molecular weight of 267.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N',N'-diethyl-N-(4-methyl-1,3-thiazol-2-yl)but-2-enediamide is sourced from PubChem (CID 134355236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).