N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide

C30H36N4O4S2 — CID 171316398

IUPACN-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCc1cc(C(=O)Nc2cccc(C(C)=NNC(=O)C3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)c2)cs1
InChIInChI=1S/C30H36N4O4S2/c1-6-27-17-25(18-39-27)29(35)31-26-9-7-8-24(16-26)22(5)32-33-30(36)23-10-12-34(13-11-23)40(37,38)28-20(3)14-19(2)15-21(28)4/h7-9,14-18,23H,6,10-13H2,1-5H3,(H,31,35)(H,33,36)
InChIKeyNOLMLTIGPHHBDS-UHFFFAOYSA-N
MW580.78 g/mol
LogP5.43
Rot. Bonds8

About N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide

N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 171316398) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID171316398
Molecular FormulaC30H36N4O4S2
Molecular Weight580.78 g/mol
Exact Mass580.22
IUPAC NameN-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCc1cc(C(=O)Nc2cccc(C(C)=NNC(=O)C3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)c2)cs1
InChIInChI=1S/C30H36N4O4S2/c1-6-27-17-25(18-39-27)29(35)31-26-9-7-8-24(16-26)22(5)32-33-30(36)23-10-12-34(13-11-23)40(37,38)28-20(3)14-19(2)15-21(28)4/h7-9,14-18,23H,6,10-13H2,1-5H3,(H,31,35)(H,33,36)
InChIKeyNOLMLTIGPHHBDS-UHFFFAOYSA-N
XLogP5.43
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
CID 17126482
N-[(E)-1-(3-methoxyphenyl)ethylideneamino]-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidine-4-carboxamide
CID 23098507
1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide
CID 171316407
1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide
CID 20846863
N-(3-acetylphenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 34830036
1-(5-ethylthiophen-2-yl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 113006158
N-(2-chlorophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 21372919
1-(4-chlorophenyl)sulfonyl-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide
CID 17368336
N'-(2-methylbenzoyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carbohydrazide
CID 55349850
5-ethyl-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 170862060
N-[4-(pyrrolidine-1-carbonyl)phenyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24655369
N-[(2S)-pentan-2-yl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 1090427

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 171316398) is N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is CCc1cc(C(=O)Nc2cccc(C(C)=NNC(=O)C3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)c2)cs1.
What is the InChIKey of N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is NOLMLTIGPHHBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-6-27-17-25(18-39-27)29(35)31-26-9-7-8-24(16-26)22(5)32-33-30(36)23-10-12-34(13-11-23)40(37,38)28-20(3)14-19(2)15-21(28)4/h7-9,14-18,23H,6,10-13H2,1-5H3,(H,31,35)(H,33,36).
What are the key properties of N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 580.78 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 171316398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).