4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile

C24H27N6OPS — CID 176991088

IUPAC4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile
SMILESC/N=C/C(=C\P)c1c[nH]c(=O)c(NCCC(NCCc2ccc(C#N)cc2)c2nccs2)c1
InChIInChI=1S/C24H27N6OPS/c1-26-14-20(16-32)19-12-22(23(31)30-15-19)28-9-7-21(24-29-10-11-33-24)27-8-6-17-2-4-18(13-25)5-3-17/h2-5,10-12,14-16,21,27-28H,6-9,32H2,1H3,(H,30,31)/b20-16+,26-14+
InChIKeyAZCYVHHTJOOSMB-NEYDPNPWSA-N
MW478.56 g/mol
LogP4.00
Rot. Bonds11

About 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile

4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile (PubChem CID 176991088) has the molecular formula C24H27N6OPS and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile
PubChem CID176991088
Molecular FormulaC24H27N6OPS
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile
SMILESC/N=C/C(=C\P)c1c[nH]c(=O)c(NCCC(NCCc2ccc(C#N)cc2)c2nccs2)c1
InChIInChI=1S/C24H27N6OPS/c1-26-14-20(16-32)19-12-22(23(31)30-15-19)28-9-7-21(24-29-10-11-33-24)27-8-6-17-2-4-18(13-25)5-3-17/h2-5,10-12,14-16,21,27-28H,6-9,32H2,1H3,(H,30,31)/b20-16+,26-14+
InChIKeyAZCYVHHTJOOSMB-NEYDPNPWSA-N
XLogP4.00
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile with MolForge

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Related Compounds

4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile
CID 176991302
4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene
CID 176991721
6-[1-(1,3-thiazol-2-yl)ethylamino]pyridine-3-carbonitrile
CID 63611566
N-[2-(4-cyanophenyl)ethyl]formamide;ethane
CID 145433256
6-methyl-4-oxo-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyridine-3-carboxamide
CID 103718209
3-[(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139422982
3-[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]-N-propan-2-yl-1H-indole-6-carboxamide
CID 139423180
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 95612502
4-cyano-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide
CID 11536964
2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 63938853
2-(4-cyanophenyl)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426165
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile (CID 176991088) is 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile is C/N=C/C(=C\P)c1c[nH]c(=O)c(NCCC(NCCc2ccc(C#N)cc2)c2nccs2)c1.
What is the InChIKey of 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile?
The InChIKey is AZCYVHHTJOOSMB-NEYDPNPWSA-N. The full InChI is InChI=1S/C24H27N6OPS/c1-26-14-20(16-32)19-12-22(23(31)30-15-19)28-9-7-21(24-29-10-11-33-24)27-8-6-17-2-4-18(13-25)5-3-17/h2-5,10-12,14-16,21,27-28H,6-9,32H2,1H3,(H,30,31)/b20-16+,26-14+.
What are the key properties of 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile?
4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile has a molecular weight of 478.56 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[[5-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-1H-pyridin-3-yl]amino]-1-(1,3-thiazol-2-yl)propyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 176991088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).