N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide

C28H32N4O2S — CID 122445866

IUPACN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1cnc(CCc2ccccc2)s1
InChIInChI=1S/C28H32N4O2S/c33-27-17-23(20-32(27)24-12-9-22(10-13-24)19-31-15-5-2-6-16-31)30-28(34)25-18-29-26(35-25)14-11-21-7-3-1-4-8-21/h1,3-4,7-10,12-13,18,23H,2,5-6,11,14-17,19-20H2,(H,30,34)
InChIKeyHJWLEZPIQXVVHE-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.45
Rot. Bonds8

About N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide

N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 122445866) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide
PubChem CID122445866
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1cnc(CCc2ccccc2)s1
InChIInChI=1S/C28H32N4O2S/c33-27-17-23(20-32(27)24-12-9-22(10-13-24)19-31-15-5-2-6-16-31)30-28(34)25-18-29-26(35-25)14-11-21-7-3-1-4-8-21/h1,3-4,7-10,12-13,18,23H,2,5-6,11,14-17,19-20H2,(H,30,34)
InChIKeyHJWLEZPIQXVVHE-UHFFFAOYSA-N
XLogP4.45
TPSA65.54 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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide (CID 122445866) is N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide is O=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1cnc(CCc2ccccc2)s1.
What is the InChIKey of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HJWLEZPIQXVVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c33-27-17-23(20-32(27)24-12-9-22(10-13-24)19-31-15-5-2-6-16-31)30-28(34)25-18-29-26(35-25)14-11-21-7-3-1-4-8-21/h1,3-4,7-10,12-13,18,23H,2,5-6,11,14-17,19-20H2,(H,30,34).
What are the key properties of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide?
N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-2-(2-phenylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122445866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).