N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

C18H21N3O2S — CID 166420609

IUPACN-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)N(CCc1nccs1)C(C)C
InChIInChI=1S/C18H21N3O2S/c1-4-16(22)20-15-8-6-5-7-14(15)18(23)21(13(2)3)11-9-17-19-10-12-24-17/h4-8,10,12-13H,1,9,11H2,2-3H3,(H,20,22)
InChIKeyLUPLKAUZMSRYKO-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.36
Rot. Bonds7

About N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 166420609) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID166420609
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)N(CCc1nccs1)C(C)C
InChIInChI=1S/C18H21N3O2S/c1-4-16(22)20-15-8-6-5-7-14(15)18(23)21(13(2)3)11-9-17-19-10-12-24-17/h4-8,10,12-13H,1,9,11H2,2-3H3,(H,20,22)
InChIKeyLUPLKAUZMSRYKO-UHFFFAOYSA-N
XLogP3.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.36
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

3-N-propan-2-yl-1-N-propyl-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-dicarboxamide
CID 75388517
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
3-hydroxy-4-nitro-N-propan-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 84595268
4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120674566
N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 110715967
2-hydrazinyl-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82960932
3-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]propanoic acid
CID 122087315
4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid
CID 63241082
N-propan-2-yl-N-prop-2-enyl-2-(propylamino)benzamide
CID 63108031
1-benzyl-1-propan-2-yl-3-(1,3-thiazol-2-yl)urea
CID 47363759
2-(2-methylpentanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 17358961
N-[2-(ethylsulfonylamino)ethyl]-2-(prop-2-enoylamino)benzamide
CID 166420577

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (CID 166420609) is N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is C=CC(=O)Nc1ccccc1C(=O)N(CCc1nccs1)C(C)C.
What is the InChIKey of N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is LUPLKAUZMSRYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-16(22)20-15-8-6-5-7-14(15)18(23)21(13(2)3)11-9-17-19-10-12-24-17/h4-8,10,12-13H,1,9,11H2,2-3H3,(H,20,22).
What are the key properties of N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 343.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-(prop-2-enoylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 166420609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).