4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline

C27H26N4S — CID 145308495

IUPAC4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline
SMILESC=C/C=C(C)\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccc(C)s4)cncc3[nH]2)c1
InChIInChI=1S/C27H26N4S/c1-6-8-16(3)20(7-2)19-10-11-23(28)21(13-19)18(5)27-30-24-15-29-14-22(26(24)31-27)25-12-9-17(4)32-25/h6-15H,1,5,28H2,2-4H3,(H,30,31)/b16-8-,20-7+
InChIKeySXRVNYCTSWCWBW-OSIIHKIMSA-N
MW438.60 g/mol
LogP7.17
Rot. Bonds6

About 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline

4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline (PubChem CID 145308495) has the molecular formula C27H26N4S and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline
PubChem CID145308495
Molecular FormulaC27H26N4S
Molecular Weight438.60 g/mol
Exact Mass438.19
IUPAC Name4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline
SMILESC=C/C=C(C)\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccc(C)s4)cncc3[nH]2)c1
InChIInChI=1S/C27H26N4S/c1-6-8-16(3)20(7-2)19-10-11-23(28)21(13-19)18(5)27-30-24-15-29-14-22(26(24)31-27)25-12-9-17(4)32-25/h6-15H,1,5,28H2,2-4H3,(H,30,31)/b16-8-,20-7+
InChIKeySXRVNYCTSWCWBW-OSIIHKIMSA-N
XLogP7.17
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
CID 145308584
4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline
CID 145308275
4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline
CID 145308313
2-[5-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 145308701
N-methyl-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]aniline
CID 145308192
ethane;4-[(2Z,4E)-5-(ethylaminomethyl)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[4-(4-methylcyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]ethenyl]aniline
CID 144667720
6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-4-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]pyridin-3-amine
CID 145037265
N-[3-[2-[1-(2-aminophenyl)ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145308425
(3E,5E)-5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145308644
5-[4-amino-3-[1-[7-[3-(azetidin-1-ylmethyl)-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]phenyl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
CID 145308573
5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 137143000
2-[(4Z,5E)-5-ethylidene-4-[1-fluoro-2-(4-methyl-3-pyridinyl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine
CID 145037808

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline?
The IUPAC name of 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline (CID 145308495) is 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline.
What is the SMILES notation for 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline?
The canonical SMILES for 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline is C=C/C=C(C)\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccc(C)s4)cncc3[nH]2)c1.
What is the InChIKey of 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline?
The InChIKey is SXRVNYCTSWCWBW-OSIIHKIMSA-N. The full InChI is InChI=1S/C27H26N4S/c1-6-8-16(3)20(7-2)19-10-11-23(28)21(13-19)18(5)27-30-24-15-29-14-22(26(24)31-27)25-12-9-17(4)32-25/h6-15H,1,5,28H2,2-4H3,(H,30,31)/b16-8-,20-7+.
What are the key properties of 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline?
4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline has a molecular weight of 438.60 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-2-[1-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline is sourced from PubChem (CID 145308495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).