2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide

C24H26ClN5O2S — CID 68693597

IUPAC2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide
SMILESNC(=O)N(c1ccc(Cl)cc1)C(C(=O)NC1C=CC(=NN2CCCCC2)C=C1)c1cccs1
InChIInChI=1S/C24H26ClN5O2S/c25-17-6-12-20(13-7-17)30(24(26)32)22(21-5-4-16-33-21)23(31)27-18-8-10-19(11-9-18)28-29-14-2-1-3-15-29/h4-13,16,18,22H,1-3,14-15H2,(H2,26,32)(H,27,31)/b28-19-
InChIKeyUBIXGEHVURFCQE-USHMODERSA-N
MW484.03 g/mol
LogP4.48
Rot. Bonds6

About 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide

2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide (PubChem CID 68693597) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide
PubChem CID68693597
Molecular FormulaC24H26ClN5O2S
Molecular Weight484.03 g/mol
Exact Mass483.15
IUPAC Name2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide
SMILESNC(=O)N(c1ccc(Cl)cc1)C(C(=O)NC1C=CC(=NN2CCCCC2)C=C1)c1cccs1
InChIInChI=1S/C24H26ClN5O2S/c25-17-6-12-20(13-7-17)30(24(26)32)22(21-5-4-16-33-21)23(31)27-18-8-10-19(11-9-18)28-29-14-2-1-3-15-29/h4-13,16,18,22H,1-3,14-15H2,(H2,26,32)(H,27,31)/b28-19-
InChIKeyUBIXGEHVURFCQE-USHMODERSA-N
XLogP4.48
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide?
The IUPAC name of 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide (CID 68693597) is 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide is NC(=O)N(c1ccc(Cl)cc1)C(C(=O)NC1C=CC(=NN2CCCCC2)C=C1)c1cccs1.
What is the InChIKey of 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide?
The InChIKey is UBIXGEHVURFCQE-USHMODERSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c25-17-6-12-20(13-7-17)30(24(26)32)22(21-5-4-16-33-21)23(31)27-18-8-10-19(11-9-18)28-29-14-2-1-3-15-29/h4-13,16,18,22H,1-3,14-15H2,(H2,26,32)(H,27,31)/b28-19-.
What are the key properties of 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide?
2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide has a molecular weight of 484.03 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-carbamoyl-4-chloroanilino)-N-(4-piperidin-1-yliminocyclohexa-2,5-dien-1-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 68693597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).