N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide

C25H32F3N7O4S — CID 144712897

IUPACN-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide
SMILESCC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C25H32F3N7O4S/c1-18(23(30)32-19-4-6-20(7-5-19)40(38,39)34(2)3)21(8-13-31-17-36)33-24(9-12-29)10-14-35(15-11-24)22(37)16-25(26,27)28/h4-8,13,17,33H,9-11,14-16H2,1-3H3,(H2,30,32)(H,31,36)/b13-8-,21-18-
InChIKeyZRLZKASFAAFOEY-XOJJOJAASA-N
MW583.64 g/mol
LogP2.28
Rot. Bonds11

About N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide

N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide (PubChem CID 144712897) has the molecular formula C25H32F3N7O4S and a molecular weight of 583.64 g/mol. Its IUPAC name is N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide.

Molecular Properties

Compound NameN-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide
PubChem CID144712897
Molecular FormulaC25H32F3N7O4S
Molecular Weight583.64 g/mol
Exact Mass583.22
IUPAC NameN-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide
SMILESCC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C25H32F3N7O4S/c1-18(23(30)32-19-4-6-20(7-5-19)40(38,39)34(2)3)21(8-13-31-17-36)33-24(9-12-29)10-14-35(15-11-24)22(37)16-25(26,27)28/h4-8,13,17,33H,9-11,14-16H2,1-3H3,(H2,30,32)(H,31,36)/b13-8-,21-18-
InChIKeyZRLZKASFAAFOEY-XOJJOJAASA-N
XLogP2.28
TPSA160.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide with MolForge

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Related Compounds

US9957264, Example 9-2
CID 146012000
US9957264, Example 9-21
CID 146012019
N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288511
4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288564
4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288638
4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288642
4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288777
N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 144712838
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288504
4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288562
N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3-phenylpropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide
CID 137288690
4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288691

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide?
The IUPAC name of N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide (CID 144712897) is N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide.
What is the SMILES notation for N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide?
The canonical SMILES for N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide is CC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide?
The InChIKey is ZRLZKASFAAFOEY-XOJJOJAASA-N. The full InChI is InChI=1S/C25H32F3N7O4S/c1-18(23(30)32-19-4-6-20(7-5-19)40(38,39)34(2)3)21(8-13-31-17-36)33-24(9-12-29)10-14-35(15-11-24)22(37)16-25(26,27)28/h4-8,13,17,33H,9-11,14-16H2,1-3H3,(H2,30,32)(H,31,36)/b13-8-,21-18-.
What are the key properties of N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide?
N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide has a molecular weight of 583.64 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide is sourced from PubChem (CID 144712897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).