(E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C14H14Cl2N4OS — CID 55735708

IUPAC(E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCCNc2ncc(Cl)cc2Cl)cs1
InChIInChI=1S/C14H14Cl2N4OS/c1-9-20-11(8-22-9)2-3-13(21)17-4-5-18-14-12(16)6-10(15)7-19-14/h2-3,6-8H,4-5H2,1H3,(H,17,21)(H,18,19)/b3-2+
InChIKeyWBKJQJPEXNFUHR-NSCUHMNNSA-N
MW357.27 g/mol
LogP3.39
Rot. Bonds6

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

(E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 55735708) has the molecular formula C14H14Cl2N4OS and a molecular weight of 357.27 g/mol. Its IUPAC name is (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID55735708
Molecular FormulaC14H14Cl2N4OS
Molecular Weight357.27 g/mol
Exact Mass356.03
IUPAC Name(E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCCNc2ncc(Cl)cc2Cl)cs1
InChIInChI=1S/C14H14Cl2N4OS/c1-9-20-11(8-22-9)2-3-13(21)17-4-5-18-14-12(16)6-10(15)7-19-14/h2-3,6-8H,4-5H2,1H3,(H,17,21)(H,18,19)/b3-2+
InChIKeyWBKJQJPEXNFUHR-NSCUHMNNSA-N
XLogP3.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(5-hydroxypentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 107319083
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
(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)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]prop-2-enamide
CID 55803072
(E)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592845
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methylpyrimidine-4-carboxamide
CID 47061417
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 47142635
1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496776
(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39210473
(E)-N-(2-hydroxy-4-methylpentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 113258722

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 55735708) is (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NCCNc2ncc(Cl)cc2Cl)cs1.
What is the InChIKey of (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is WBKJQJPEXNFUHR-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H14Cl2N4OS/c1-9-20-11(8-22-9)2-3-13(21)17-4-5-18-14-12(16)6-10(15)7-19-14/h2-3,6-8H,4-5H2,1H3,(H,17,21)(H,18,19)/b3-2+.
What are the key properties of (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 357.27 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55735708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).