N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane

C33H44N4O2S — CID 143464079

IUPACN-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane
SMILESCC.CC.[H]/N=C(\C=C\c1cccc(CN2CCC(C=O)CC2)c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N
InChIInChI=1S/C29H32N4O2S.2C2H6/c1-20-14-27(31)25(17-28(20)32-29(35)16-24-6-3-13-36-24)26(30)8-7-21-4-2-5-23(15-21)18-33-11-9-22(19-34)10-12-33;2*1-2/h2-8,13-15,17,19,22,30H,9-12,16,18,31H2,1H3,(H,32,35);2*1-2H3/b8-7+,30-26+;;
InChIKeyDUDVAIXKAASLLB-MGLBLVHDSA-N
MW560.81 g/mol
LogP7.36
Rot. Bonds9

About N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane

N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane (PubChem CID 143464079) has the molecular formula C33H44N4O2S and a molecular weight of 560.81 g/mol. Its IUPAC name is N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane.

Molecular Properties

Compound NameN-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane
PubChem CID143464079
Molecular FormulaC33H44N4O2S
Molecular Weight560.81 g/mol
Exact Mass560.32
IUPAC NameN-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane
SMILESCC.CC.[H]/N=C(\C=C\c1cccc(CN2CCC(C=O)CC2)c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N
InChIInChI=1S/C29H32N4O2S.2C2H6/c1-20-14-27(31)25(17-28(20)32-29(35)16-24-6-3-13-36-24)26(30)8-7-21-4-2-5-23(15-21)18-33-11-9-22(19-34)10-12-33;2*1-2/h2-8,13-15,17,19,22,30H,9-12,16,18,31H2,1H3,(H,32,35);2*1-2H3/b8-7+,30-26+;;
InChIKeyDUDVAIXKAASLLB-MGLBLVHDSA-N
XLogP7.36
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.81
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide
CID 143464080
N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 143463953
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534
N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide
CID 89362712
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
N-[3-[(E)-2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]ethenyl]-6-methyl-5,6-dihydro-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
CID 143463857
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[3-fluoro-4-[(2-thiophen-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907775
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
CID 49056995
N-(2,4-dimethylphenyl)-2-(4-formylpiperidin-1-yl)acetamide
CID 62655914
2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetohydrazide
CID 17221703

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane?
The IUPAC name of N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane (CID 143464079) is N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane.
What is the SMILES notation for N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane?
The canonical SMILES for N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane is CC.CC.[H]/N=C(\C=C\c1cccc(CN2CCC(C=O)CC2)c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N.
What is the InChIKey of N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane?
The InChIKey is DUDVAIXKAASLLB-MGLBLVHDSA-N. The full InChI is InChI=1S/C29H32N4O2S.2C2H6/c1-20-14-27(31)25(17-28(20)32-29(35)16-24-6-3-13-36-24)26(30)8-7-21-4-2-5-23(15-21)18-33-11-9-22(19-34)10-12-33;2*1-2/h2-8,13-15,17,19,22,30H,9-12,16,18,31H2,1H3,(H,32,35);2*1-2H3/b8-7+,30-26+;;.
What are the key properties of N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane?
N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane has a molecular weight of 560.81 g/mol, XLogP of 7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane is sourced from PubChem (CID 143464079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).