(E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide

C27H29N3O3S — CID 108749807

IUPAC(E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide
SMILESCOc1ccc(/C=C(/C(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-18(2)15-25(31)30-14-13-23-24(17-30)34-27(28-23)29-26(32)22(20-7-5-4-6-8-20)16-19-9-11-21(33-3)12-10-19/h4-12,16,18H,13-15,17H2,1-3H3,(H,28,29,32)/b22-16+
InChIKeyQNWWJOPAXTYHEF-CJLVFECKSA-N
MW475.61 g/mol
LogP5.26
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide (PubChem CID 108749807) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide
PubChem CID108749807
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide
SMILESCOc1ccc(/C=C(/C(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-18(2)15-25(31)30-14-13-23-24(17-30)34-27(28-23)29-26(32)22(20-7-5-4-6-8-20)16-19-9-11-21(33-3)12-10-19/h4-12,16,18H,13-15,17H2,1-3H3,(H,28,29,32)/b22-16+
InChIKeyQNWWJOPAXTYHEF-CJLVFECKSA-N
XLogP5.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-oxobutanamide
CID 108725615
2-benzoyl-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749780
methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108725511
[3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoyl]phenyl] acetate
CID 108749731
N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-3-carboxamide
CID 108749730
2-methoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 108725629
methyl N-[5-(2-benzamidoacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528743
3,4,5-trimethoxy-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749741
2-fluoro-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzamide
CID 108749742
2-(4-chlorophenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]propanamide
CID 108749832
methyl N-[5-[2-(4-methoxyphenoxy)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528879
4-(4-tert-butylphenoxy)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]butanamide
CID 108749839

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide (CID 108749807) is (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide is COc1ccc(/C=C(/C(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide?
The InChIKey is QNWWJOPAXTYHEF-CJLVFECKSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-18(2)15-25(31)30-14-13-23-24(17-30)34-27(28-23)29-26(32)22(20-7-5-4-6-8-20)16-19-9-11-21(33-3)12-10-19/h4-12,16,18H,13-15,17H2,1-3H3,(H,28,29,32)/b22-16+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide has a molecular weight of 475.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 108749807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).