(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide

C16H23NO2S — CID 115701251

IUPAC(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C16H23NO2S/c1-13-7-10-20-14(13)5-6-15(19)17-11-16(12-18)8-3-2-4-9-16/h5-7,10,18H,2-4,8-9,11-12H2,1H3,(H,17,19)/b6-5+
InChIKeyQSJDXSKECBYEHP-AATRIKPKSA-N
MW293.43 g/mol
LogP3.13
Rot. Bonds5

About (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 115701251) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID115701251
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C16H23NO2S/c1-13-7-10-20-14(13)5-6-15(19)17-11-16(12-18)8-3-2-4-9-16/h5-7,10,18H,2-4,8-9,11-12H2,1H3,(H,17,19)/b6-5+
InChIKeyQSJDXSKECBYEHP-AATRIKPKSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 115362327
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 115362561
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 107847318
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
CID 76931596
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79526390
(E)-3-(3-methylthiophen-2-yl)-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8546096
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 115701251) is (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C/C(=O)NCC1(CO)CCCCC1.
What is the InChIKey of (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is QSJDXSKECBYEHP-AATRIKPKSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13-7-10-20-14(13)5-6-15(19)17-11-16(12-18)8-3-2-4-9-16/h5-7,10,18H,2-4,8-9,11-12H2,1H3,(H,17,19)/b6-5+.
What are the key properties of (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 293.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 115701251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).