3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide

C28H32N4O2S — CID 10277998

IUPAC3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3nccs3)CC2)c2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C28H32N4O2S/c1-3-32(4-2)28(34)22-10-8-20(9-11-22)26(23-6-5-7-24(18-23)27(29)33)21-12-15-31(16-13-21)19-25-30-14-17-35-25/h5-11,14,17-18H,3-4,12-13,15-16,19H2,1-2H3,(H2,29,33)
InChIKeyDLHPZROHCNLMBZ-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.82
Rot. Bonds8

About 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide

3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide (PubChem CID 10277998) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide
PubChem CID10277998
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC Name3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3nccs3)CC2)c2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C28H32N4O2S/c1-3-32(4-2)28(34)22-10-8-20(9-11-22)26(23-6-5-7-24(18-23)27(29)33)21-12-15-31(16-13-21)19-25-30-14-17-35-25/h5-11,14,17-18H,3-4,12-13,15-16,19H2,1-2H3,(H2,29,33)
InChIKeyDLHPZROHCNLMBZ-UHFFFAOYSA-N
XLogP4.82
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide?
The IUPAC name of 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide (CID 10277998) is 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide.
What is the SMILES notation for 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide?
The canonical SMILES for 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3nccs3)CC2)c2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide?
The InChIKey is DLHPZROHCNLMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-3-32(4-2)28(34)22-10-8-20(9-11-22)26(23-6-5-7-24(18-23)27(29)33)21-12-15-31(16-13-21)19-25-30-14-17-35-25/h5-11,14,17-18H,3-4,12-13,15-16,19H2,1-2H3,(H2,29,33).
What are the key properties of 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide?
3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide has a molecular weight of 488.66 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylcarbamoyl)phenyl]-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-ylidene]methyl]benzamide is sourced from PubChem (CID 10277998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).