(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C13H18N2OS — CID 39210473

IUPAC(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCC2CCCC2)cs1
InChIInChI=1S/C13H18N2OS/c1-10-15-12(9-17-10)6-7-13(16)14-8-11-4-2-3-5-11/h6-7,9,11H,2-5,8H2,1H3,(H,14,16)/b7-6+
InChIKeyQSYPWLXJEGEKQN-VOTSOKGWSA-N
MW250.37 g/mol
LogP2.77
Rot. Bonds4

About (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 39210473) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID39210473
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCC2CCCC2)cs1
InChIInChI=1S/C13H18N2OS/c1-10-15-12(9-17-10)6-7-13(16)14-8-11-4-2-3-5-11/h6-7,9,11H,2-5,8H2,1H3,(H,14,16)/b7-6+
InChIKeyQSYPWLXJEGEKQN-VOTSOKGWSA-N
XLogP2.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.77
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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Related Compounds

N-[[2-(hydroxymethyl)cyclohexyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 77104632
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-[(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
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(E)-N-(5-hydroxypentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 107319083
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 78957051
(E)-N-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 100899597
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 39210473) is (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NCC2CCCC2)cs1.
What is the InChIKey of (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is QSYPWLXJEGEKQN-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-15-12(9-17-10)6-7-13(16)14-8-11-4-2-3-5-11/h6-7,9,11H,2-5,8H2,1H3,(H,14,16)/b7-6+.
What are the key properties of (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 250.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 39210473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).