ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone

C27H42N6O2S — CID 143383830

IUPACethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone
SMILESC=CC/C(=N\N(CN=C)CC(=O)N1CCN(c2ccc(C)c(OC)c2)CC1)c1nccs1.CC.CC
InChIInChI=1S/C23H30N6O2S.2C2H6/c1-5-6-20(23-25-9-14-32-23)26-29(17-24-3)16-22(30)28-12-10-27(11-13-28)19-8-7-18(2)21(15-19)31-4;2*1-2/h5,7-9,14-15H,1,3,6,10-13,16-17H2,2,4H3;2*1-2H3/b26-20+;;
InChIKeySXIVSBAADKIVCR-YZGCLRGYSA-N
MW514.74 g/mol
LogP5.10
Rot. Bonds10

About ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone

ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone (PubChem CID 143383830) has the molecular formula C27H42N6O2S and a molecular weight of 514.74 g/mol. Its IUPAC name is ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone.

Molecular Properties

Compound Nameethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone
PubChem CID143383830
Molecular FormulaC27H42N6O2S
Molecular Weight514.74 g/mol
Exact Mass514.31
IUPAC Nameethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone
SMILESC=CC/C(=N\N(CN=C)CC(=O)N1CCN(c2ccc(C)c(OC)c2)CC1)c1nccs1.CC.CC
InChIInChI=1S/C23H30N6O2S.2C2H6/c1-5-6-20(23-25-9-14-32-23)26-29(17-24-3)16-22(30)28-12-10-27(11-13-28)19-8-7-18(2)21(15-19)31-4;2*1-2/h5,7-9,14-15H,1,3,6,10-13,16-17H2,2,4H3;2*1-2H3/b26-20+;;
InChIKeySXIVSBAADKIVCR-YZGCLRGYSA-N
XLogP5.10
TPSA73.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-(1-methyl-7aH-pyrazolo[3,4-c]pyridin-2-yl)ethanone
CID 143383883
1-[2-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4,5-dimethylpyrazole-3-carbonitrile
CID 163490404
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
CID 143061332
N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
1-(2-methoxy-5-methylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 18139006
(2E)-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]pentanehydrazide;ethane
CID 143061667
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone
CID 143061796
2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
CID 4670659

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone?
The IUPAC name of ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone (CID 143383830) is ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone.
What is the SMILES notation for ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone?
The canonical SMILES for ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone is C=CC/C(=N\N(CN=C)CC(=O)N1CCN(c2ccc(C)c(OC)c2)CC1)c1nccs1.CC.CC.
What is the InChIKey of ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone?
The InChIKey is SXIVSBAADKIVCR-YZGCLRGYSA-N. The full InChI is InChI=1S/C23H30N6O2S.2C2H6/c1-5-6-20(23-25-9-14-32-23)26-29(17-24-3)16-22(30)28-12-10-27(11-13-28)19-8-7-18(2)21(15-19)31-4;2*1-2/h5,7-9,14-15H,1,3,6,10-13,16-17H2,2,4H3;2*1-2H3/b26-20+;;.
What are the key properties of ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone?
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone has a molecular weight of 514.74 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]-2-[(methylideneamino)methyl-[(E)-1-(1,3-thiazol-2-yl)but-3-enylideneamino]amino]ethanone is sourced from PubChem (CID 143383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).