N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide

C13H19NO2S — CID 79384496

IUPACN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(C)CC(C)(C)O)s1
InChIInChI=1S/C13H19NO2S/c1-10-5-6-11(17-10)7-8-12(15)14(4)9-13(2,3)16/h5-8,16H,9H2,1-4H3
InChIKeyRXXCNPSIFOBWTL-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.30
Rot. Bonds4

About N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide

N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 79384496) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID79384496
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)N(C)CC(C)(C)O)s1
InChIInChI=1S/C13H19NO2S/c1-10-5-6-11(17-10)7-8-12(15)14(4)9-13(2,3)16/h5-8,16H,9H2,1-4H3
InChIKeyRXXCNPSIFOBWTL-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990464
methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 55008505
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103840093
2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 103802863
3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 79380946
(E)-N-(3-hydroxypropyl)-3-(5-methylthiophen-2-yl)-N-propan-2-ylprop-2-enamide
CID 54916473
2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 60828573
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 107483217
2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 107434130
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 40728169
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9429104

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 79384496) is N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)N(C)CC(C)(C)O)s1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is RXXCNPSIFOBWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-5-6-11(17-10)7-8-12(15)14(4)9-13(2,3)16/h5-8,16H,9H2,1-4H3.
What are the key properties of N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide?
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 253.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 79384496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).