4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile

C22H20N6O2S2 — CID 3366273

IUPAC4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile
SMILESN#CCCCSc1ncccc1C(=O)N1CCCN1C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C22H20N6O2S2/c23-8-1-2-13-31-20-17(7-4-10-25-20)21(29)27-11-5-12-28(27)22(30)18-15-32-19(26-18)16-6-3-9-24-14-16/h3-4,6-7,9-10,14-15H,1-2,5,11-13H2
InChIKeyPWZUNFAWFCDNLM-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.90
Rot. Bonds7

About 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile

4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile (PubChem CID 3366273) has the molecular formula C22H20N6O2S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile
PubChem CID3366273
Molecular FormulaC22H20N6O2S2
Molecular Weight464.58 g/mol
Exact Mass464.11
IUPAC Name4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile
SMILESN#CCCCSc1ncccc1C(=O)N1CCCN1C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C22H20N6O2S2/c23-8-1-2-13-31-20-17(7-4-10-25-20)21(29)27-11-5-12-28(27)22(30)18-15-32-19(26-18)16-6-3-9-24-14-16/h3-4,6-7,9-10,14-15H,1-2,5,11-13H2
InChIKeyPWZUNFAWFCDNLM-UHFFFAOYSA-N
XLogP3.90
TPSA103.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3806511
1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
CID 4999828
N-propan-2-yl-2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxamide
CID 3793078
propyl 2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxylate
CID 3570099
3-methyl-N-[2-oxo-2-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]ethyl]butanamide
CID 4989358
N-(2-phenylethyl)-2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxamide
CID 3438111
3-oxo-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanenitrile
CID 604918
N-(4-acetylphenyl)-2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxamide
CID 3530439
3-methyl-N-[2-oxo-2-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]ethyl]benzamide
CID 4584985
morpholin-4-yl-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 23467920
bis(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 175265157
N-hydroxy-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 604917

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile (CID 3366273) is 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile is N#CCCCSc1ncccc1C(=O)N1CCCN1C(=O)c1csc(-c2cccnc2)n1.
What is the InChIKey of 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile?
The InChIKey is PWZUNFAWFCDNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S2/c23-8-1-2-13-31-20-17(7-4-10-25-20)21(29)27-11-5-12-28(27)22(30)18-15-32-19(26-18)16-6-3-9-24-14-16/h3-4,6-7,9-10,14-15H,1-2,5,11-13H2.
What are the key properties of 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile?
4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile has a molecular weight of 464.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile is sourced from PubChem (CID 3366273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).