ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C25H23N5O3S — CID 16602640

IUPACethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)n1
InChIInChI=1S/C25H23N5O3S/c1-2-33-23(32)13-21-17-34-25(27-21)28-22(31)11-10-20-16-30(15-18-7-4-3-5-8-18)29-24(20)19-9-6-12-26-14-19/h3-12,14,16-17H,2,13,15H2,1H3,(H,27,28,31)/b11-10+
InChIKeyKGGDKEIHYJEEPK-ZHACJKMWSA-N
MW473.56 g/mol
LogP4.21
Rot. Bonds9

About ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16602640) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID16602640
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Nameethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)n1
InChIInChI=1S/C25H23N5O3S/c1-2-33-23(32)13-21-17-34-25(27-21)28-22(31)11-10-20-16-30(15-18-7-4-3-5-8-18)29-24(20)19-9-6-12-26-14-19/h3-12,14,16-17H,2,13,15H2,1H3,(H,27,28,31)/b11-10+
InChIKeyKGGDKEIHYJEEPK-ZHACJKMWSA-N
XLogP4.21
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide
CID 60530461
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide
CID 55785908
methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
CID 55962769
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 30845618
N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55915697
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 24541591
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7947167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 16602640) is ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)n1.
What is the InChIKey of ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KGGDKEIHYJEEPK-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-33-23(32)13-21-17-34-25(27-21)28-22(31)11-10-20-16-30(15-18-7-4-3-5-8-18)29-24(20)19-9-6-12-26-14-19/h3-12,14,16-17H,2,13,15H2,1H3,(H,27,28,31)/b11-10+.
What are the key properties of ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 473.56 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16602640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).