3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide

C26H28N4O3S — CID 24675985

IUPAC3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cs1
InChIInChI=1S/C26H28N4O3S/c1-18-28-21(17-34-18)16-33-24-8-4-3-7-19(24)10-12-25(31)29-22-15-20(26(27)32)9-11-23(22)30-13-5-2-6-14-30/h3-4,7-12,15,17H,2,5-6,13-14,16H2,1H3,(H2,27,32)(H,29,31)/b12-10+
InChIKeyCMUSGIOHXBFWCD-ZRDIBKRKSA-N
MW476.60 g/mol
LogP4.77
Rot. Bonds8

About 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide

3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide (PubChem CID 24675985) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
PubChem CID24675985
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cs1
InChIInChI=1S/C26H28N4O3S/c1-18-28-21(17-34-18)16-33-24-8-4-3-7-19(24)10-12-25(31)29-22-15-20(26(27)32)9-11-23(22)30-13-5-2-6-14-30/h3-4,7-12,15,17H,2,5-6,13-14,16H2,1H3,(H2,27,32)(H,29,31)/b12-10+
InChIKeyCMUSGIOHXBFWCD-ZRDIBKRKSA-N
XLogP4.77
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614229
(E)-N-(4-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483
(3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 55643082
(E)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 42396797
1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 75911702
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 26014762
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 25486306
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-quinolin-5-ylprop-2-enamide
CID 24594556
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46512844
3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide
CID 55727354
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591668
(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43039021

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide (CID 24675985) is 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide is Cc1nc(COc2ccccc2/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)cs1.
What is the InChIKey of 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide?
The InChIKey is CMUSGIOHXBFWCD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-28-21(17-34-18)16-33-24-8-4-3-7-19(24)10-12-25(31)29-22-15-20(26(27)32)9-11-23(22)30-13-5-2-6-14-30/h3-4,7-12,15,17H,2,5-6,13-14,16H2,1H3,(H2,27,32)(H,29,31)/b12-10+.
What are the key properties of 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide?
3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide has a molecular weight of 476.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 24675985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).