N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide

C24H26N4OS — CID 145383582

IUPACN-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide
SMILES[H]/N=C(/C=C\Nc1ccccc1)N(CCCNCc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C24H26N4OS/c25-23(14-16-27-21-11-5-2-6-12-21)28(24(29)22-13-7-18-30-22)17-8-15-26-19-20-9-3-1-4-10-20/h1-7,9-14,16,18,25-27H,8,15,17,19H2/b16-14-,25-23-
InChIKeyDZZWNWPKEMKXRP-WQXUAUFSSA-N
MW418.57 g/mol
LogP4.97
Rot. Bonds10

About N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide

N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide (PubChem CID 145383582) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide
PubChem CID145383582
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide
SMILES[H]/N=C(/C=C\Nc1ccccc1)N(CCCNCc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C24H26N4OS/c25-23(14-16-27-21-11-5-2-6-12-21)28(24(29)22-13-7-18-30-22)17-8-15-26-19-20-9-3-1-4-10-20/h1-7,9-14,16,18,25-27H,8,15,17,19H2/b16-14-,25-23-
InChIKeyDZZWNWPKEMKXRP-WQXUAUFSSA-N
XLogP4.97
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide (CID 145383582) is N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide is [H]/N=C(/C=C\Nc1ccccc1)N(CCCNCc1ccccc1)C(=O)c1cccs1.
What is the InChIKey of N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide?
The InChIKey is DZZWNWPKEMKXRP-WQXUAUFSSA-N. The full InChI is InChI=1S/C24H26N4OS/c25-23(14-16-27-21-11-5-2-6-12-21)28(24(29)22-13-7-18-30-22)17-8-15-26-19-20-9-3-1-4-10-20/h1-7,9-14,16,18,25-27H,8,15,17,19H2/b16-14-,25-23-.
What are the key properties of N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide?
N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-anilinoprop-2-enimidoyl]-N-[3-(benzylamino)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 145383582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).