1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one

C26H29N5O3S — CID 134517881

IUPAC1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(C(C)c3cnc(Nc4ccccn4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C26H29N5O3S/c1-5-24(32)30-10-12-31(13-11-30)25(33)20-15-19(17(2)14-21(20)34-4)18(3)22-16-28-26(35-22)29-23-8-6-7-9-27-23/h5-9,14-16,18H,1,10-13H2,2-4H3,(H,27,28,29)
InChIKeyXVAIHIHLBYSPCM-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.22
Rot. Bonds7

About 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134517881) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134517881
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(C(C)c3cnc(Nc4ccccn4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C26H29N5O3S/c1-5-24(32)30-10-12-31(13-11-30)25(33)20-15-19(17(2)14-21(20)34-4)18(3)22-16-28-26(35-22)29-23-8-6-7-9-27-23/h5-9,14-16,18H,1,10-13H2,2-4H3,(H,27,28,29)
InChIKeyXVAIHIHLBYSPCM-UHFFFAOYSA-N
XLogP4.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-Methoxynaphthalen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9325257
1-(4-(5-(2-(4,6-Dimethylpyridin-2-ylamino)thiazol-5-ylthio)-2-methoxy-4-methylbenzoyl)piperazin-1-yl)ethanone
CID 20635236
N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
CID 145351773
{4-[(9-Methyl-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-ylamino)-methyl]-piperidin-1-yl}-pyridin-2-yl-methanone
CID 44460798
(4-Methoxy-3-(thiazol-2-ylethynyl)phenyl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 53325116
(4-Amino-2-(pyridin-2-ylamino)thiazol-5-yl)(2-methoxyphenyl)methanone
CID 54583339
6-(2-amino-5-(2-methoxy-4-(thiazol-2-yl)phenyl)pyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 122588310
1-[(2R)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 134517409
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 134517594
1-[4-[2-Methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 134517605
1-[(3S)-4-[2-methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 134517651
1-[2-[2-Methoxy-4-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]-2,7-diazaspiro[3.4]octan-7-yl]prop-2-en-1-one
CID 134517657

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 134517881) is 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(C(C)c3cnc(Nc4ccccn4)s3)c(C)cc2OC)CC1.
What is the InChIKey of 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XVAIHIHLBYSPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-5-24(32)30-10-12-31(13-11-30)25(33)20-15-19(17(2)14-21(20)34-4)18(3)22-16-28-26(35-22)29-23-8-6-7-9-27-23/h5-9,14-16,18H,1,10-13H2,2-4H3,(H,27,28,29).
What are the key properties of 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 491.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-4-methyl-5-[1-[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]ethyl]benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134517881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).