4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole

C21H18N8S2 — CID 141135301

IUPAC4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole
SMILESc1ccc(N2CCC(c3ccc[nH]3)(c3nccs3)C2(c2csnn2)c2ccn[nH]2)nc1
InChIInChI=1S/C21H18N8S2/c1-2-8-23-18(5-1)29-12-7-20(15-4-3-9-22-15,19-24-11-13-30-19)21(29,16-6-10-25-26-16)17-14-31-28-27-17/h1-6,8-11,13-14,22H,7,12H2,(H,25,26)
InChIKeyITLWUVXWNXVGDU-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.58
Rot. Bonds5

About 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole

4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole (PubChem CID 141135301) has the molecular formula C21H18N8S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole.

Molecular Properties

Compound Name4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole
PubChem CID141135301
Molecular FormulaC21H18N8S2
Molecular Weight446.57 g/mol
Exact Mass446.11
IUPAC Name4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole
SMILESc1ccc(N2CCC(c3ccc[nH]3)(c3nccs3)C2(c2csnn2)c2ccn[nH]2)nc1
InChIInChI=1S/C21H18N8S2/c1-2-8-23-18(5-1)29-12-7-20(15-4-3-9-22-15,19-24-11-13-30-19)21(29,16-6-10-25-26-16)17-14-31-28-27-17/h1-6,8-11,13-14,22H,7,12H2,(H,25,26)
InChIKeyITLWUVXWNXVGDU-UHFFFAOYSA-N
XLogP3.58
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole?
The IUPAC name of 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole (CID 141135301) is 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole.
What is the SMILES notation for 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole?
The canonical SMILES for 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole is c1ccc(N2CCC(c3ccc[nH]3)(c3nccs3)C2(c2csnn2)c2ccn[nH]2)nc1.
What is the InChIKey of 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole?
The InChIKey is ITLWUVXWNXVGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8S2/c1-2-8-23-18(5-1)29-12-7-20(15-4-3-9-22-15,19-24-11-13-30-19)21(29,16-6-10-25-26-16)17-14-31-28-27-17/h1-6,8-11,13-14,22H,7,12H2,(H,25,26).
What are the key properties of 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole?
4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole has a molecular weight of 446.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrazol-5-yl)-1-pyridin-2-yl-3-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)pyrrolidin-2-yl]thiadiazole is sourced from PubChem (CID 141135301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).