N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide

C17H17N5O2S — CID 130364589

IUPACN-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
SMILESCC(=O)Nc1ccccc1-c1cnc(NC(=O)C2CCN(C#N)C2)s1
InChIInChI=1S/C17H17N5O2S/c1-11(23)20-14-5-3-2-4-13(14)15-8-19-17(25-15)21-16(24)12-6-7-22(9-12)10-18/h2-5,8,12H,6-7,9H2,1H3,(H,20,23)(H,19,21,24)
InChIKeyKPLJYWXHFAHRIS-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.51
Rot. Bonds4

About N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide

N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide (PubChem CID 130364589) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
PubChem CID130364589
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC NameN-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
SMILESCC(=O)Nc1ccccc1-c1cnc(NC(=O)C2CCN(C#N)C2)s1
InChIInChI=1S/C17H17N5O2S/c1-11(23)20-14-5-3-2-4-13(14)15-8-19-17(25-15)21-16(24)12-6-7-22(9-12)10-18/h2-5,8,12H,6-7,9H2,1H3,(H,20,23)(H,19,21,24)
InChIKeyKPLJYWXHFAHRIS-UHFFFAOYSA-N
XLogP2.51
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
(3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 155329438
1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980994
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118981201
4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
CID 134418136
(3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 155644150
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
(3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980355
1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981004
1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 130364549

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide (CID 130364589) is N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide is CC(=O)Nc1ccccc1-c1cnc(NC(=O)C2CCN(C#N)C2)s1.
What is the InChIKey of N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide?
The InChIKey is KPLJYWXHFAHRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-11(23)20-14-5-3-2-4-13(14)15-8-19-17(25-15)21-16(24)12-6-7-22(9-12)10-18/h2-5,8,12H,6-7,9H2,1H3,(H,20,23)(H,19,21,24).
What are the key properties of N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide?
N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide is sourced from PubChem (CID 130364589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).