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

C22H23N5OS — CID 162743829

IUPAC1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESN#CCCCn1cccc1C(=O)Nc1nc(C2CCCN2c2ccccc2)cs1
InChIInChI=1S/C22H23N5OS/c23-12-4-5-13-26-14-6-11-20(26)21(28)25-22-24-18(16-29-22)19-10-7-15-27(19)17-8-2-1-3-9-17/h1-3,6,8-9,11,14,16,19H,4-5,7,10,13,15H2,(H,24,25,28)
InChIKeyOUNRCFQQCBFSCF-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.84
Rot. Bonds7

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

1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743829) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID162743829
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESN#CCCCn1cccc1C(=O)Nc1nc(C2CCCN2c2ccccc2)cs1
InChIInChI=1S/C22H23N5OS/c23-12-4-5-13-26-14-6-11-20(26)21(28)25-22-24-18(16-29-22)19-10-7-15-27(19)17-8-2-1-3-9-17/h1-3,6,8-9,11,14,16,19H,4-5,7,10,13,15H2,(H,24,25,28)
InChIKeyOUNRCFQQCBFSCF-UHFFFAOYSA-N
XLogP4.84
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.84
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-[5-(dimethylamino)-5-oxopentyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743980
1-[[(1R,2S)-2-(cyanomethyl)cyclobutyl]methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743810
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-[(2-cyano-4-pyridinyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743666
1-[(4-carbamoylphenyl)methyl]-N-[4-[(2R)-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 162743790
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
N-[4-[(2R)-1-[4-[(1R)-1-aminoethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 162743698

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743829) is 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide is N#CCCCn1cccc1C(=O)Nc1nc(C2CCCN2c2ccccc2)cs1.
What is the InChIKey of 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is OUNRCFQQCBFSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c23-12-4-5-13-26-14-6-11-20(26)21(28)25-22-24-18(16-29-22)19-10-7-15-27(19)17-8-2-1-3-9-17/h1-3,6,8-9,11,14,16,19H,4-5,7,10,13,15H2,(H,24,25,28).
What are the key properties of 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 405.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-N-[4-(1-phenylpyrrolidin-2-yl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).