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

C23H28N4O2S — CID 169049368

IUPAC1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCOCCCCn1cccc1C(=O)Nc1nc([C@H]2CCCN2c2ccccc2)cs1
InChIInChI=1S/C23H28N4O2S/c1-29-16-6-5-13-26-14-7-12-21(26)22(28)25-23-24-19(17-30-23)20-11-8-15-27(20)18-9-3-2-4-10-18/h2-4,7,9-10,12,14,17,20H,5-6,8,11,13,15-16H2,1H3,(H,24,25,28)/t20-/m1/s1
InChIKeyPDUPFLYGGVQUIH-HXUWFJFHSA-N
MW424.57 g/mol
LogP4.97
Rot. Bonds9

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

1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 169049368) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID169049368
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCOCCCCn1cccc1C(=O)Nc1nc([C@H]2CCCN2c2ccccc2)cs1
InChIInChI=1S/C23H28N4O2S/c1-29-16-6-5-13-26-14-7-12-21(26)22(28)25-23-24-19(17-30-23)20-11-8-15-27(20)18-9-3-2-4-10-18/h2-4,7,9-10,12,14,17,20H,5-6,8,11,13,15-16H2,1H3,(H,24,25,28)/t20-/m1/s1
InChIKeyPDUPFLYGGVQUIH-HXUWFJFHSA-N
XLogP4.97
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.97
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-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743829
1-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743980
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-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
N-[4-[(2R)-1-[4-[(1S)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 162743807

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 169049368) is 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is COCCCCn1cccc1C(=O)Nc1nc([C@H]2CCCN2c2ccccc2)cs1.
What is the InChIKey of 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is PDUPFLYGGVQUIH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-29-16-6-5-13-26-14-7-12-21(26)22(28)25-23-24-19(17-30-23)20-11-8-15-27(20)18-9-3-2-4-10-18/h2-4,7,9-10,12,14,17,20H,5-6,8,11,13,15-16H2,1H3,(H,24,25,28)/t20-/m1/s1.
What are the key properties of 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 169049368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).