N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

C19H21N3O2S — CID 166421547

IUPACN-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC2(c3nc(C)cs3)CCC2)c1
InChIInChI=1S/C19H21N3O2S/c1-3-16(23)21-15-7-4-6-14(10-15)11-17(24)22-19(8-5-9-19)18-20-13(2)12-25-18/h3-4,6-7,10,12H,1,5,8-9,11H2,2H3,(H,21,23)(H,22,24)
InChIKeyRJJKBBRTGHSNKV-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.31
Rot. Bonds6

About N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421547) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421547
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC2(c3nc(C)cs3)CCC2)c1
InChIInChI=1S/C19H21N3O2S/c1-3-16(23)21-15-7-4-6-14(10-15)11-17(24)22-19(8-5-9-19)18-20-13(2)12-25-18/h3-4,6-7,10,12H,1,5,8-9,11H2,2H3,(H,21,23)(H,22,24)
InChIKeyRJJKBBRTGHSNKV-UHFFFAOYSA-N
XLogP3.31
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
CID 166421657
2-(1-hydroxycyclohexyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]acetamide
CID 111520473
2-(cyclopropylmethylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]acetamide;dihydrochloride
CID 119887409
N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]-2-pyrrolidin-2-ylacetamide
CID 119874175
2-amino-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]propanamide
CID 119874151
4-[[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]carbamoyl]benzoic acid
CID 119185190
N-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119887424
N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421790
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]benzamide
CID 166579293
1-[[2-[4-(prop-2-enoylamino)phenyl]acetyl]amino]cyclobutane-1-carboxamide
CID 166421359
2-(1-benzofuran-2-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]propanamide
CID 136512532
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 144952657

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421547) is N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)NC2(c3nc(C)cs3)CCC2)c1.
What is the InChIKey of N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is RJJKBBRTGHSNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-16(23)21-15-7-4-6-14(10-15)11-17(24)22-19(8-5-9-19)18-20-13(2)12-25-18/h3-4,6-7,10,12H,1,5,8-9,11H2,2H3,(H,21,23)(H,22,24).
What are the key properties of N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 355.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).