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

C27H31N5O2S — CID 122445905

IUPACN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1nnc(CCc2ccccc2)s1
InChIInChI=1S/C27H31N5O2S/c33-25-17-22(19-32(25)23-12-9-21(10-13-23)18-31-15-5-2-6-16-31)28-26(34)27-30-29-24(35-27)14-11-20-7-3-1-4-8-20/h1,3-4,7-10,12-13,22H,2,5-6,11,14-19H2,(H,28,34)
InChIKeyJFPDGTSGIBHDEY-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.84
Rot. Bonds8

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

N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 122445905) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID122445905
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1nnc(CCc2ccccc2)s1
InChIInChI=1S/C27H31N5O2S/c33-25-17-22(19-32(25)23-12-9-21(10-13-23)18-31-15-5-2-6-16-31)28-26(34)27-30-29-24(35-27)14-11-20-7-3-1-4-8-20/h1,3-4,7-10,12-13,22H,2,5-6,11,14-19H2,(H,28,34)
InChIKeyJFPDGTSGIBHDEY-UHFFFAOYSA-N
XLogP3.84
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134190332
5-[2-(furan-2-yl)ethyl]-N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 122445837
N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 139538614
5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 122445903
4-[2-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrolidin-2-one
CID 152873274
4-benzyl-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7547868
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928
(3S)-N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122445895
N-[5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-[4-(piperazin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;methane
CID 161234104
4-benzyl-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508800
4-benzyl-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508803
1-[3-(azepan-1-yl)propyl]-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513564

Frequently Asked Questions

What is the IUPAC name of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide (CID 122445905) is N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide is O=C(NC1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1nnc(CCc2ccccc2)s1.
What is the InChIKey of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JFPDGTSGIBHDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c33-25-17-22(19-32(25)23-12-9-21(10-13-23)18-31-15-5-2-6-16-31)28-26(34)27-30-29-24(35-27)14-11-20-7-3-1-4-8-20/h1,3-4,7-10,12-13,22H,2,5-6,11,14-19H2,(H,28,34).
What are the key properties of N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide?
N-[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-5-(2-phenylethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 122445905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).