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

C28H32N4O2S — CID 122446317

IUPACN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1ncc(CCc2ccccc2)s1
InChIInChI=1S/C28H32N4O2S/c33-26-17-23(20-32(26)24-12-9-22(10-13-24)19-31-15-5-2-6-16-31)30-27(34)28-29-18-25(35-28)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)
InChIKeySRGKXUCBBPBOCX-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.45
Rot. Bonds8

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

N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide (PubChem CID 122446317) 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]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide
PubChem CID122446317
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC NameN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1ncc(CCc2ccccc2)s1
InChIInChI=1S/C28H32N4O2S/c33-26-17-23(20-32(26)24-12-9-22(10-13-24)19-31-15-5-2-6-16-31)30-27(34)28-29-18-25(35-28)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)
InChIKeySRGKXUCBBPBOCX-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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Related Compounds

ALP-POS-02c6a514-49
CID 156906925
1-(3-Phenylphenyl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 118196759
1-[3-(2-Methyl-3-pyridinyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 118196917
1-[3-(2-Methylphenyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122653949
1-[3-(3-Methyl-2-pyridinyl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122659523
N-[2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethyl]acetamide
CID 164609187
N-[4-(3-fluorophenyl)phenyl]-1-[(2-methylthiazol-5-yl)methyl]nipecotamide
CID 24820094
(2S)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73352401
Eba93ntr7P
CID 165412132
N-[2-amino-5-(4-fluorophenyl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
CID 134535381
WO2021219089, INSCoV-601G
CID 162533804
WO2021219089, INSCoV-601G (1)
CID 162533805

Frequently Asked Questions

What is the IUPAC name of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide (CID 122446317) is N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide is O=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1ncc(CCc2ccccc2)s1.
What is the InChIKey of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is SRGKXUCBBPBOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c33-26-17-23(20-32(26)24-12-9-22(10-13-24)19-31-15-5-2-6-16-31)30-27(34)28-29-18-25(35-28)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]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide?
N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3-thiazole-2-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]-5-(2-phenylethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 122446317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).