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

C15H22N2O2S — CID 77104632

IUPACN-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(C=CC(=O)NCC2CCCCC2CO)cs1
InChIInChI=1S/C15H22N2O2S/c1-11-17-14(10-20-11)6-7-15(19)16-8-12-4-2-3-5-13(12)9-18/h6-7,10,12-13,18H,2-5,8-9H2,1H3,(H,16,19)
InChIKeyJZEOWHFUYSBBEM-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.38
Rot. Bonds5

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

N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 77104632) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID77104632
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(C=CC(=O)NCC2CCCCC2CO)cs1
InChIInChI=1S/C15H22N2O2S/c1-11-17-14(10-20-11)6-7-15(19)16-8-12-4-2-3-5-13(12)9-18/h6-7,10,12-13,18H,2-5,8-9H2,1H3,(H,16,19)
InChIKeyJZEOWHFUYSBBEM-UHFFFAOYSA-N
XLogP2.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39210473
2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
CID 77103531
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
(E)-N-(5-hydroxypentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 107319083
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide
CID 77104592
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(E)-N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 62519485
N-[1-(hydroxymethyl)cyclopentyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76945820
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79039607

Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 77104632) is N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(C=CC(=O)NCC2CCCCC2CO)cs1.
What is the InChIKey of N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is JZEOWHFUYSBBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-17-14(10-20-11)6-7-15(19)16-8-12-4-2-3-5-13(12)9-18/h6-7,10,12-13,18H,2-5,8-9H2,1H3,(H,16,19).
What are the key properties of N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 294.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 77104632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).