(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

C26H28ClN3O2S — CID 108767961

IUPAC(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC1CCCCN1Cc1cnc(NC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)s1
InChIInChI=1S/C26H28ClN3O2S/c1-19-6-4-5-15-30(19)17-23-16-28-26(33-23)29-25(31)14-11-20-9-12-22(13-10-20)32-18-21-7-2-3-8-24(21)27/h2-3,7-14,16,19H,4-6,15,17-18H2,1H3,(H,28,29,31)/b14-11+
InChIKeyBVPPATCNXRBUEZ-SDNWHVSQSA-N
MW482.05 g/mol
LogP6.40
Rot. Bonds8

About (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 108767961) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID108767961
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC Name(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC1CCCCN1Cc1cnc(NC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)s1
InChIInChI=1S/C26H28ClN3O2S/c1-19-6-4-5-15-30(19)17-23-16-28-26(33-23)29-25(31)14-11-20-9-12-22(13-10-20)32-18-21-7-2-3-8-24(21)27/h2-3,7-14,16,19H,4-6,15,17-18H2,1H3,(H,28,29,31)/b14-11+
InChIKeyBVPPATCNXRBUEZ-SDNWHVSQSA-N
XLogP6.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108767973
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3326554
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 108767952
N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 108767902
2-(2-methylphenoxy)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108745667
2-(4-chloro-3,5-dimethylphenoxy)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108768000
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 108767811
2-(2-chlorophenyl)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 108767954
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108806611
2-(3,5-dimethylphenoxy)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108745708
2-(2-methoxyethoxy)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108745632

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 108767961) is (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is CC1CCCCN1Cc1cnc(NC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)s1.
What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is BVPPATCNXRBUEZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-19-6-4-5-15-30(19)17-23-16-28-26(33-23)29-25(31)14-11-20-9-12-22(13-10-20)32-18-21-7-2-3-8-24(21)27/h2-3,7-14,16,19H,4-6,15,17-18H2,1H3,(H,28,29,31)/b14-11+.
What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 482.05 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 108767961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).