1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C25H31N5O2S — CID 162743980

IUPAC1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCN(C)C(=O)CCCCn1cccc1C(=O)Nc1nc([C@H]2CCCN2c2ccccc2)cs1
InChIInChI=1S/C25H31N5O2S/c1-28(2)23(31)14-6-7-15-29-16-8-13-22(29)24(32)27-25-26-20(18-33-25)21-12-9-17-30(21)19-10-4-3-5-11-19/h3-5,8,10-11,13,16,18,21H,6-7,9,12,14-15,17H2,1-2H3,(H,26,27,32)/t21-/m1/s1
InChIKeySNIDGEWLILKQER-OAQYLSRUSA-N
MW465.62 g/mol
LogP4.80
Rot. Bonds9

About 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743980) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID162743980
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCN(C)C(=O)CCCCn1cccc1C(=O)Nc1nc([C@H]2CCCN2c2ccccc2)cs1
InChIInChI=1S/C25H31N5O2S/c1-28(2)23(31)14-6-7-15-29-16-8-13-22(29)24(32)27-25-26-20(18-33-25)21-12-9-17-30(21)19-10-4-3-5-11-19/h3-5,8,10-11,13,16,18,21H,6-7,9,12,14-15,17H2,1-2H3,(H,26,27,32)/t21-/m1/s1
InChIKeySNIDGEWLILKQER-OAQYLSRUSA-N
XLogP4.80
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 169049368
1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743829
N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[3-(2H-tetrazol-5-yl)propyl]pyrrole-2-carboxamide
CID 162743633
N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyrrole-2-carboxamide
CID 169049144
1-[(4-fluorophenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743926
N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-ylmethyl)pyrrole-2-carboxamide
CID 169049353
1-[(4-carbamoylphenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743790
1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743810
1-[(3,3-difluorocyclopentyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743894
N-[4-[(2R)-1-[4-(dimethylcarbamoyl)phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 162743639
N-[4-[(2R)-1-(4-methylphenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 162743950
1-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743666

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743980) is 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is CN(C)C(=O)CCCCn1cccc1C(=O)Nc1nc([C@H]2CCCN2c2ccccc2)cs1.
What is the InChIKey of 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is SNIDGEWLILKQER-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-28(2)23(31)14-6-7-15-29-16-8-13-22(29)24(32)27-25-26-20(18-33-25)21-12-9-17-30(21)19-10-4-3-5-11-19/h3-5,8,10-11,13,16,18,21H,6-7,9,12,14-15,17H2,1-2H3,(H,26,27,32)/t21-/m1/s1.
What are the key properties of 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).