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

C31H39N7O4S — CID 137288690

IUPACN-[(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
SMILESCC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C31H39N7O4S/c1-24(30(33)35-26-10-12-27(13-11-26)43(41,42)37(2)3)28(15-20-34-23-39)36-31(16-19-32)17-21-38(22-18-31)29(40)14-9-25-7-5-4-6-8-25/h4-8,10-13,15,20,23,36H,9,14,16-18,21-22H2,1-3H3,(H2,33,35)(H,34,39)/b20-15-,28-24-
InChIKeyQNKBSCRQBHZBCN-VOGYXHDRSA-N
MW605.77 g/mol
LogP2.96
Rot. Bonds13

About 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

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 (PubChem CID 137288690) has the molecular formula C31H39N7O4S and a molecular weight of 605.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID137288690
Molecular FormulaC31H39N7O4S
Molecular Weight605.77 g/mol
Exact Mass605.28
IUPAC NameN-[(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
SMILESCC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C31H39N7O4S/c1-24(30(33)35-26-10-12-27(13-11-26)43(41,42)37(2)3)28(15-20-34-23-39)36-31(16-19-32)17-21-38(22-18-31)29(40)14-9-25-7-5-4-6-8-25/h4-8,10-13,15,20,23,36H,9,14,16-18,21-22H2,1-3H3,(H2,33,35)(H,34,39)/b20-15-,28-24-
InChIKeyQNKBSCRQBHZBCN-VOGYXHDRSA-N
XLogP2.96
TPSA160.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.77
LogP ≤ 52.96
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'}

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Related Compounds

US9957264, Example 9-8
CID 146012006
3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 25162609
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
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
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288504
N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide
CID 137288537
4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288562
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-phenylpropanoyl)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-phenylpropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide (CID 137288690) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is QNKBSCRQBHZBCN-VOGYXHDRSA-N. The full InChI is InChI=1S/C31H39N7O4S/c1-24(30(33)35-26-10-12-27(13-11-26)43(41,42)37(2)3)28(15-20-34-23-39)36-31(16-19-32)17-21-38(22-18-31)29(40)14-9-25-7-5-4-6-8-25/h4-8,10-13,15,20,23,36H,9,14,16-18,21-22H2,1-3H3,(H2,33,35)(H,34,39)/b20-15-,28-24-.
What are the key properties of 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?
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 has a molecular weight of 605.77 g/mol, XLogP of 2.96, 13 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-phenylpropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide is sourced from PubChem (CID 137288690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).