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

C12H16N2OS — CID 30797624

IUPAC(E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N[C@@H](C)C2CC2)cs1
InChIInChI=1S/C12H16N2OS/c1-8(10-3-4-10)13-12(15)6-5-11-7-16-9(2)14-11/h5-8,10H,3-4H2,1-2H3,(H,13,15)/b6-5+/t8-/m0/s1
InChIKeyAVHSTTRNMOTGNT-GJIOHYHPSA-N
MW236.34 g/mol
LogP2.38
Rot. Bonds4

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

(E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 30797624) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID30797624
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N[C@@H](C)C2CC2)cs1
InChIInChI=1S/C12H16N2OS/c1-8(10-3-4-10)13-12(15)6-5-11-7-16-9(2)14-11/h5-8,10H,3-4H2,1-2H3,(H,13,15)/b6-5+/t8-/m0/s1
InChIKeyAVHSTTRNMOTGNT-GJIOHYHPSA-N
XLogP2.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 30797624) is (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)N[C@@H](C)C2CC2)cs1.
What is the InChIKey of (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is AVHSTTRNMOTGNT-GJIOHYHPSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8(10-3-4-10)13-12(15)6-5-11-7-16-9(2)14-11/h5-8,10H,3-4H2,1-2H3,(H,13,15)/b6-5+/t8-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 236.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-cyclopropylethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 30797624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).