(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide

C23H21N3O2S — CID 108749924

IUPAC(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nc3c(s2)CN(C(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C23H21N3O2S/c1-16-7-9-17(10-8-16)11-12-21(27)25-23-24-19-13-14-26(15-20(19)29-23)22(28)18-5-3-2-4-6-18/h2-12H,13-15H2,1H3,(H,24,25,27)/b12-11+
InChIKeyKTRZKGSTLHACHW-VAWYXSNFSA-N
MW403.51 g/mol
LogP4.30
Rot. Bonds4

About (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide

(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 108749924) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID108749924
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nc3c(s2)CN(C(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C23H21N3O2S/c1-16-7-9-17(10-8-16)11-12-21(27)25-23-24-19-13-14-26(15-20(19)29-23)22(28)18-5-3-2-4-6-18/h2-12H,13-15H2,1H3,(H,24,25,27)/b12-11+
InChIKeyKTRZKGSTLHACHW-VAWYXSNFSA-N
XLogP4.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 108749929
(E)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-phenylprop-2-enamide
CID 44975887
N-[5-(3-methylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525045
methyl N-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528867
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
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,3-diphenylpropanamide
CID 108725786
prop-2-enyl N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamate
CID 108725715
(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2677829
1-[5-(4-phenylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-propan-2-ylurea
CID 90529859
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 108749906
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(2-methoxyethoxy)acetamide
CID 108725696
5-methyl-N-[5-(4-methylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1,2-oxazole-3-carboxamide
CID 90530303

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide (CID 108749924) is (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2nc3c(s2)CN(C(=O)c2ccccc2)CC3)cc1.
What is the InChIKey of (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is KTRZKGSTLHACHW-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-16-7-9-17(10-8-16)11-12-21(27)25-23-24-19-13-14-26(15-20(19)29-23)22(28)18-5-3-2-4-6-18/h2-12H,13-15H2,1H3,(H,24,25,27)/b12-11+.
What are the key properties of (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide?
(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 403.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108749924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).