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

C25H26N4O3S — CID 24614229

IUPAC3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)cs1
InChIInChI=1S/C25H26N4O3S/c1-17-27-20(16-33-17)15-32-23-7-3-2-6-18(23)9-11-24(30)28-21-14-19(25(26)31)8-10-22(21)29-12-4-5-13-29/h2-3,6-11,14,16H,4-5,12-13,15H2,1H3,(H2,26,31)(H,28,30)/b11-9+
InChIKeyRRHOEXWDNXMIST-PKNBQFBNSA-N
MW462.58 g/mol
LogP4.38
Rot. Bonds8

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

3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 24614229) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID24614229
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)cs1
InChIInChI=1S/C25H26N4O3S/c1-17-27-20(16-33-17)15-32-23-7-3-2-6-18(23)9-11-24(30)28-21-14-19(25(26)31)8-10-22(21)29-12-4-5-13-29/h2-3,6-11,14,16H,4-5,12-13,15H2,1H3,(H2,26,31)(H,28,30)/b11-9+
InChIKeyRRHOEXWDNXMIST-PKNBQFBNSA-N
XLogP4.38
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.38
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-piperidin-1-ylbenzamide
CID 24675985
(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-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 24614229) is 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-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-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide is Cc1nc(COc2ccccc2/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)cs1.
What is the InChIKey of 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is RRHOEXWDNXMIST-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17-27-20(16-33-17)15-32-23-7-3-2-6-18(23)9-11-24(30)28-21-14-19(25(26)31)8-10-22(21)29-12-4-5-13-29/h2-3,6-11,14,16H,4-5,12-13,15H2,1H3,(H2,26,31)(H,28,30)/b11-9+.
What are the key properties of 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 462.58 g/mol, XLogP of 4.38, 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-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 24614229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).