(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide

C15H18N2O2S2 — CID 131945496

IUPAC(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide
SMILESCc1ncsc1CCN(C)C(=O)/C=C/c1cc(CO)cs1
InChIInChI=1S/C15H18N2O2S2/c1-11-14(21-10-16-11)5-6-17(2)15(19)4-3-13-7-12(8-18)9-20-13/h3-4,7,9-10,18H,5-6,8H2,1-2H3/b4-3+
InChIKeyRYFYEJWOYWIYQQ-ONEGZZNKSA-N
MW322.46 g/mol
LogP2.72
Rot. Bonds6

About (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide

(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide (PubChem CID 131945496) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide
PubChem CID131945496
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide
SMILESCc1ncsc1CCN(C)C(=O)/C=C/c1cc(CO)cs1
InChIInChI=1S/C15H18N2O2S2/c1-11-14(21-10-16-11)5-6-17(2)15(19)4-3-13-7-12(8-18)9-20-13/h3-4,7,9-10,18H,5-6,8H2,1-2H3/b4-3+
InChIKeyRYFYEJWOYWIYQQ-ONEGZZNKSA-N
XLogP2.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.72
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

3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 171139543
3-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691568
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide
CID 131921269
N-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 77085118
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanamide
CID 95202696
(2R)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-phenylacetic acid
CID 97210749
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 50975683
N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenylpyrrole-2-carboxamide
CID 70748986
N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-propan-2-ylpyrazole-3-carboxamide
CID 119068240
(2R)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125438357
2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid
CID 72879209

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide (CID 131945496) is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide is Cc1ncsc1CCN(C)C(=O)/C=C/c1cc(CO)cs1.
What is the InChIKey of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide?
The InChIKey is RYFYEJWOYWIYQQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-11-14(21-10-16-11)5-6-17(2)15(19)4-3-13-7-12(8-18)9-20-13/h3-4,7,9-10,18H,5-6,8H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide?
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide has a molecular weight of 322.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 131945496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).