(E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

C15H22N2O3S — CID 75408098

IUPAC(E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NCC(C)CC2(C)OCCO2)s1
InChIInChI=1S/C15H22N2O3S/c1-11(8-15(3)19-6-7-20-15)9-17-14(18)5-4-13-10-16-12(2)21-13/h4-5,10-11H,6-9H2,1-3H3,(H,17,18)/b5-4+
InChIKeyULBBPMGBSGEODP-SNAWJCMRSA-N
MW310.42 g/mol
LogP2.37
Rot. Bonds6

About (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 75408098) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID75408098
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NCC(C)CC2(C)OCCO2)s1
InChIInChI=1S/C15H22N2O3S/c1-11(8-15(3)19-6-7-20-15)9-17-14(18)5-4-13-10-16-12(2)21-13/h4-5,10-11H,6-9H2,1-3H3,(H,17,18)/b5-4+
InChIKeyULBBPMGBSGEODP-SNAWJCMRSA-N
XLogP2.37
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 71986186
(E)-N-[(2S)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 95905485
(E)-N-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 95905486
(E)-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 109381278
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111470305
N-(4-hydroxy-2,2-dimethylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 112113943
(E)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 112294217
(E)-N-(2-hydroxy-4-methylpentyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 112297547
(E)-N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 112300718
(E)-N-(4-hydroxy-2-methylbutyl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 112362262
(E)-N-[2-(2-hydroxyethyl)pentyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 112362676
(E)-N-[[5-(aminomethyl)oxolan-3-yl]methyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 166286562

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (CID 75408098) is (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is Cc1ncc(/C=C/C(=O)NCC(C)CC2(C)OCCO2)s1.
What is the InChIKey of (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is ULBBPMGBSGEODP-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(8-15(3)19-6-7-20-15)9-17-14(18)5-4-13-10-16-12(2)21-13/h4-5,10-11H,6-9H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 310.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 75408098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).