N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C12H16N2O2S — CID 78957051

IUPACN-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(C=CC(=O)NCC2(C)COC2)cs1
InChIInChI=1S/C12H16N2O2S/c1-9-14-10(5-17-9)3-4-11(15)13-6-12(2)7-16-8-12/h3-5H,6-8H2,1-2H3,(H,13,15)
InChIKeyYBMQLPSYQJGCKE-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.62
Rot. Bonds4

About N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 78957051) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID78957051
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(C=CC(=O)NCC2(C)COC2)cs1
InChIInChI=1S/C12H16N2O2S/c1-9-14-10(5-17-9)3-4-11(15)13-6-12(2)7-16-8-12/h3-5H,6-8H2,1-2H3,(H,13,15)
InChIKeyYBMQLPSYQJGCKE-UHFFFAOYSA-N
XLogP1.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 78957051) is N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(C=CC(=O)NCC2(C)COC2)cs1.
What is the InChIKey of N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is YBMQLPSYQJGCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9-14-10(5-17-9)3-4-11(15)13-6-12(2)7-16-8-12/h3-5H,6-8H2,1-2H3,(H,13,15).
What are the key properties of N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 252.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 78957051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).