(Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C20H18BrN3OS — CID 97435239

IUPAC(Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCc1nc(/C=C\C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cs1
InChIInChI=1S/C20H18BrN3OS/c1-15-23-19(14-26-15)9-10-20(25)24(13-18-4-2-3-11-22-18)12-16-5-7-17(21)8-6-16/h2-11,14H,12-13H2,1H3/b10-9-
InChIKeyQDFNRKKMDNGBGB-KTKRTIGZSA-N
MW428.36 g/mol
LogP4.85
Rot. Bonds6

About (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 97435239) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID97435239
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name(Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCc1nc(/C=C\C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cs1
InChIInChI=1S/C20H18BrN3OS/c1-15-23-19(14-26-15)9-10-20(25)24(13-18-4-2-3-11-22-18)12-16-5-7-17(21)8-6-16/h2-11,14H,12-13H2,1H3/b10-9-
InChIKeyQDFNRKKMDNGBGB-KTKRTIGZSA-N
XLogP4.85
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78836517
1-(4-bromophenyl)-N-methyl-N-(pyridin-2-ylmethyl)methanamine
CID 60712627
(E)-N-(furan-2-ylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 16617006
(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
CID 44539362
(E)-N-(2-hydroxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-prop-2-enylprop-2-enamide
CID 115775601
N-(2-hydroxypropyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76940068
(2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 16582941
(Z)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-ethyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 97464341
3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 76878663
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213
(E)-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-propylprop-2-enamide
CID 55485693
1-(4-bromophenyl)-3-[methyl(pyridin-2-ylmethyl)amino]propan-1-one
CID 62611657

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 97435239) is (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is Cc1nc(/C=C\C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cs1.
What is the InChIKey of (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is QDFNRKKMDNGBGB-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c1-15-23-19(14-26-15)9-10-20(25)24(13-18-4-2-3-11-22-18)12-16-5-7-17(21)8-6-16/h2-11,14H,12-13H2,1H3/b10-9-.
What are the key properties of (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 428.36 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-bromophenyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 97435239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).