N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide

C26H31N5OS — CID 70889721

IUPACN'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide
SMILESCCC/C=c1\cc(OC2CCNCC2)c(-c2nccs2)c\c1=C\N=C(/C)Nc1ccncc1
InChIInChI=1S/C26H31N5OS/c1-3-4-5-20-17-25(32-23-8-12-28-13-9-23)24(26-29-14-15-33-26)16-21(20)18-30-19(2)31-22-6-10-27-11-7-22/h5-7,10-11,14-18,23,28H,3-4,8-9,12-13H2,1-2H3,(H,27,30,31)/b20-5+,21-18-
InChIKeyOAEZAVGXONMCGZ-XQCNPJJBSA-N
MW461.64 g/mol
LogP4.18
Rot. Bonds7

About N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide

N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide (PubChem CID 70889721) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide.

Molecular Properties

Compound NameN'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide
PubChem CID70889721
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC NameN'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide
SMILESCCC/C=c1\cc(OC2CCNCC2)c(-c2nccs2)c\c1=C\N=C(/C)Nc1ccncc1
InChIInChI=1S/C26H31N5OS/c1-3-4-5-20-17-25(32-23-8-12-28-13-9-23)24(26-29-14-15-33-26)16-21(20)18-30-19(2)31-22-6-10-27-11-7-22/h5-7,10-11,14-18,23,28H,3-4,8-9,12-13H2,1-2H3,(H,27,30,31)/b20-5+,21-18-
InChIKeyOAEZAVGXONMCGZ-XQCNPJJBSA-N
XLogP4.18
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide?
The IUPAC name of N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide (CID 70889721) is N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide.
What is the SMILES notation for N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide?
The canonical SMILES for N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide is CCC/C=c1\cc(OC2CCNCC2)c(-c2nccs2)c\c1=C\N=C(/C)Nc1ccncc1.
What is the InChIKey of N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide?
The InChIKey is OAEZAVGXONMCGZ-XQCNPJJBSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-3-4-5-20-17-25(32-23-8-12-28-13-9-23)24(26-29-14-15-33-26)16-21(20)18-30-19(2)31-22-6-10-27-11-7-22/h5-7,10-11,14-18,23,28H,3-4,8-9,12-13H2,1-2H3,(H,27,30,31)/b20-5+,21-18-.
What are the key properties of N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide?
N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide has a molecular weight of 461.64 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[(6E)-6-butylidene-4-piperidin-4-yloxy-3-(1,3-thiazol-2-yl)cyclohexa-2,4-dien-1-ylidene]methyl]-N-pyridin-4-ylethanimidamide is sourced from PubChem (CID 70889721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).