N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide

C22H24FN3O2S3 — CID 42925083

IUPACN'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)NNC(=O)C1CC2CCC(C1)C21SCCS1
InChIInChI=1S/C22H24FN3O2S3/c23-17-5-1-13(2-6-17)21-24-18(12-29-21)11-19(27)25-26-20(28)14-9-15-3-4-16(10-14)22(15)30-7-8-31-22/h1-2,5-6,12,14-16H,3-4,7-11H2,(H,25,27)(H,26,28)
InChIKeyYUHBKTLIDYUZTM-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.25
Rot. Bonds4

About N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide

N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide (PubChem CID 42925083) has the molecular formula C22H24FN3O2S3 and a molecular weight of 477.65 g/mol. Its IUPAC name is N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide
PubChem CID42925083
Molecular FormulaC22H24FN3O2S3
Molecular Weight477.65 g/mol
Exact Mass477.10
IUPAC NameN'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)NNC(=O)C1CC2CCC(C1)C21SCCS1
InChIInChI=1S/C22H24FN3O2S3/c23-17-5-1-13(2-6-17)21-24-18(12-29-21)11-19(27)25-26-20(28)14-9-15-3-4-16(10-14)22(15)30-7-8-31-22/h1-2,5-6,12,14-16H,3-4,7-11H2,(H,25,27)(H,26,28)
InChIKeyYUHBKTLIDYUZTM-UHFFFAOYSA-N
XLogP4.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide?
The IUPAC name of N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide (CID 42925083) is N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide.
What is the SMILES notation for N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide?
The canonical SMILES for N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide is O=C(Cc1csc(-c2ccc(F)cc2)n1)NNC(=O)C1CC2CCC(C1)C21SCCS1.
What is the InChIKey of N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide?
The InChIKey is YUHBKTLIDYUZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S3/c23-17-5-1-13(2-6-17)21-24-18(12-29-21)11-19(27)25-26-20(28)14-9-15-3-4-16(10-14)22(15)30-7-8-31-22/h1-2,5-6,12,14-16H,3-4,7-11H2,(H,25,27)(H,26,28).
What are the key properties of N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide?
N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide has a molecular weight of 477.65 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carbohydrazide is sourced from PubChem (CID 42925083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).