(E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

C13H15N3OS — CID 142622996

IUPAC(E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NC2=C(N)CCC=C2)s1
InChIInChI=1S/C13H15N3OS/c1-9-15-8-10(18-9)6-7-13(17)16-12-5-3-2-4-11(12)14/h3,5-8H,2,4,14H2,1H3,(H,16,17)/b7-6+
InChIKeyXUVJHXDAMRXBON-VOTSOKGWSA-N
MW261.35 g/mol
LogP2.10
Rot. Bonds3

About (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 142622996) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID142622996
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name(E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ncc(/C=C/C(=O)NC2=C(N)CCC=C2)s1
InChIInChI=1S/C13H15N3OS/c1-9-15-8-10(18-9)6-7-13(17)16-12-5-3-2-4-11(12)14/h3,5-8H,2,4,14H2,1H3,(H,16,17)/b7-6+
InChIKeyXUVJHXDAMRXBON-VOTSOKGWSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.10
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

N,2-dimethyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 75389323
(Z)-2-amino-N-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]prop-2-enamide
CID 178688998
(E)-N-methyl-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 131242995
4-(trifluoromethyl)-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridin-2-one
CID 106787589
6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyridin-2-one
CID 106787609
2-propyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one
CID 136696920
4-(2-Methyl-1,3-thiazol-5-yl)but-3-en-2-one
CID 13934729
6-methyl-2-oxo-5-(1,3-thiazol-5-yl)-1H-pyridine-3-carbonitrile
CID 15594634
2,3-dimethyl-7-[(E)-2-(2-methyl-1,3-thiazol-5-yl)ethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 20260490
2,3-Dimethyl-7-[2-(2-methyl-1,3-thiazol-5-yl)ethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 53645877
1-(2-Methyl-5-thiazolyl)but-1-en-3-one
CID 54191430
N,N-dimethyl-3-(1,3-thiazol-5-yl)prop-2-enamide
CID 68849301

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (CID 142622996) is (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is Cc1ncc(/C=C/C(=O)NC2=C(N)CCC=C2)s1.
What is the InChIKey of (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is XUVJHXDAMRXBON-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-15-8-10(18-9)6-7-13(17)16-12-5-3-2-4-11(12)14/h3,5-8H,2,4,14H2,1H3,(H,16,17)/b7-6+.
What are the key properties of (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 261.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminocyclohexa-1,5-dien-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 142622996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).