ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C22H27N3O5S2 — CID 16602606

IUPACethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C22H27N3O5S2/c1-2-30-21(27)15-18-16-31-22(23-18)24-20(26)12-9-17-7-10-19(11-8-17)32(28,29)25-13-5-3-4-6-14-25/h7-12,16H,2-6,13-15H2,1H3,(H,23,24,26)/b12-9+
InChIKeyZTIAZQMBIWKKOF-FMIVXFBMSA-N
MW477.61 g/mol
LogP3.47
Rot. Bonds8

About ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16602606) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID16602606
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Nameethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C22H27N3O5S2/c1-2-30-21(27)15-18-16-31-22(23-18)24-20(26)12-9-17-7-10-19(11-8-17)32(28,29)25-13-5-3-4-6-14-25/h7-12,16H,2-6,13-15H2,1H3,(H,23,24,26)/b12-9+
InChIKeyZTIAZQMBIWKKOF-FMIVXFBMSA-N
XLogP3.47
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 5046142
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32623946
(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 2323320
ethyl 2-[2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 41038012
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926
(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 45497621
N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 71962223
ethyl 2-[2-(4,4-dimethylpent-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 72689772
ethyl 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43422829
ethyl 2-[2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 55492639
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 16602606) is ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZTIAZQMBIWKKOF-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-2-30-21(27)15-18-16-31-22(23-18)24-20(26)12-9-17-7-10-19(11-8-17)32(28,29)25-13-5-3-4-6-14-25/h7-12,16H,2-6,13-15H2,1H3,(H,23,24,26)/b12-9+.
What are the key properties of ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 477.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16602606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).