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

C32H43N7O3S — CID 137288537

IUPACN-[(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
SMILESCC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C32H43N7O3S/c1-24(2)27-8-6-26(7-9-27)22-39-20-16-32(15-18-33,17-21-39)37-30(14-19-35-23-40)25(3)31(34)36-28-10-12-29(13-11-28)43(41,42)38(4)5/h6-14,19,23-24,37H,15-17,20-22H2,1-5H3,(H2,34,36)(H,35,40)/b19-14-,30-25-
InChIKeyQVXWASWDJAZSMY-YJKWZGKXSA-N
MW605.81 g/mol
LogP4.12
Rot. Bonds13

About 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

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 (PubChem CID 137288537) has the molecular formula C32H43N7O3S and a molecular weight of 605.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID137288537
Molecular FormulaC32H43N7O3S
Molecular Weight605.81 g/mol
Exact Mass605.31
IUPAC NameN-[(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
SMILESCC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C32H43N7O3S/c1-24(2)27-8-6-26(7-9-27)22-39-20-16-32(15-18-33,17-21-39)37-30(14-19-35-23-40)25(3)31(34)36-28-10-12-29(13-11-28)43(41,42)38(4)5/h6-14,19,23-24,37H,15-17,20-22H2,1-5H3,(H2,34,36)(H,35,40)/b19-14-,30-25-
InChIKeyQVXWASWDJAZSMY-YJKWZGKXSA-N
XLogP4.12
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.81
LogP ≤ 54.12
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-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide with MolForge

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Related Compounds

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-[(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-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288732
4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144712869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C(N)=N/c1ccc(S(=O)(=O)N(C)C)cc1)=C(\C=C/NC=O)NC1(CC#N)CCN(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is QVXWASWDJAZSMY-YJKWZGKXSA-N. The full InChI is InChI=1S/C32H43N7O3S/c1-24(2)27-8-6-26(7-9-27)22-39-20-16-32(15-18-33,17-21-39)37-30(14-19-35-23-40)25(3)31(34)36-28-10-12-29(13-11-28)43(41,42)38(4)5/h6-14,19,23-24,37H,15-17,20-22H2,1-5H3,(H2,34,36)(H,35,40)/b19-14-,30-25-.
What are the key properties of 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?
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 has a molecular weight of 605.81 g/mol, XLogP of 4.12, 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-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide is sourced from PubChem (CID 137288537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).