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

C29H32N4O2S — CID 143464080

IUPACN-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\C=C\c1cccc(CN2CCC(C=O)CC2)c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N
InChIInChI=1S/C29H32N4O2S/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/h2-8,13-15,17,19,22,30H,9-12,16,18,31H2,1H3,(H,32,35)/b8-7+,30-26+
InChIKeyKBIIJZSMQMTTNQ-XTGDCBFSSA-N
MW500.67 g/mol
LogP5.31
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

N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide (PubChem CID 143464080) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 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.

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
PubChem CID143464080
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC NameN-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\C=C\c1cccc(CN2CCC(C=O)CC2)c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N
InChIInChI=1S/C29H32N4O2S/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/h2-8,13-15,17,19,22,30H,9-12,16,18,31H2,1H3,(H,32,35)/b8-7+,30-26+
InChIKeyKBIIJZSMQMTTNQ-XTGDCBFSSA-N
XLogP5.31
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.31
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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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?
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 (CID 143464080) is N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide.
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?
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 is [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?
The InChIKey is KBIIJZSMQMTTNQ-XTGDCBFSSA-N. The full InChI is InChI=1S/C29H32N4O2S/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/h2-8,13-15,17,19,22,30H,9-12,16,18,31H2,1H3,(H,32,35)/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?
N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide has a molecular weight of 500.67 g/mol, XLogP of 5.31, 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 is sourced from PubChem (CID 143464080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).