4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide

C30H35N3O2S — CID 11420674

IUPAC4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(C)s3)CC2)c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C30H35N3O2S/c1-4-33(5-2)30(35)26-13-9-23(10-14-26)28(22-7-11-25(12-8-22)29(31)34)24-16-18-32(19-17-24)20-27-15-6-21(3)36-27/h6-15H,4-5,16-20H2,1-3H3,(H2,31,34)
InChIKeyVIANQLREDFLCPQ-UHFFFAOYSA-N
MW501.70 g/mol
LogP5.74
Rot. Bonds8

About 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide

4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide (PubChem CID 11420674) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide
PubChem CID11420674
Molecular FormulaC30H35N3O2S
Molecular Weight501.70 g/mol
Exact Mass501.24
IUPAC Name4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(C)s3)CC2)c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C30H35N3O2S/c1-4-33(5-2)30(35)26-13-9-23(10-14-26)28(22-7-11-25(12-8-22)29(31)34)24-16-18-32(19-17-24)20-27-15-6-21(3)36-27/h6-15H,4-5,16-20H2,1-3H3,(H2,31,34)
InChIKeyVIANQLREDFLCPQ-UHFFFAOYSA-N
XLogP5.74
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide?
The IUPAC name of 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide (CID 11420674) is 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide.
What is the SMILES notation for 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide?
The canonical SMILES for 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(C)s3)CC2)c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide?
The InChIKey is VIANQLREDFLCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-4-33(5-2)30(35)26-13-9-23(10-14-26)28(22-7-11-25(12-8-22)29(31)34)24-16-18-32(19-17-24)20-27-15-6-21(3)36-27/h6-15H,4-5,16-20H2,1-3H3,(H2,31,34).
What are the key properties of 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide?
4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide has a molecular weight of 501.70 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylcarbamoyl)phenyl]-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ylidene]methyl]benzamide is sourced from PubChem (CID 11420674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).