5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C21H32N4O3S — CID 75256916

IUPAC5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCC(C)(C)C1CCC2NNC(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)C2C1
InChIInChI=1S/C21H32N4O3S/c1-21(2,3)14-5-10-18-17(13-14)19(24-23-18)20(26)22-15-6-8-16(9-7-15)25-11-4-12-29(25,27)28/h6-9,14,17-19,23-24H,4-5,10-13H2,1-3H3,(H,22,26)
InChIKeyPNAHPPIJKPYVLN-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.47
Rot. Bonds3

About 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 75256916) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID75256916
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCC(C)(C)C1CCC2NNC(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)C2C1
InChIInChI=1S/C21H32N4O3S/c1-21(2,3)14-5-10-18-17(13-14)19(24-23-18)20(26)22-15-6-8-16(9-7-15)25-11-4-12-29(25,27)28/h6-9,14,17-19,23-24H,4-5,10-13H2,1-3H3,(H,22,26)
InChIKeyPNAHPPIJKPYVLN-UHFFFAOYSA-N
XLogP2.47
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 75256916) is 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CC(C)(C)C1CCC2NNC(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)C2C1.
What is the InChIKey of 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is PNAHPPIJKPYVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-21(2,3)14-5-10-18-17(13-14)19(24-23-18)20(26)22-15-6-8-16(9-7-15)25-11-4-12-29(25,27)28/h6-9,14,17-19,23-24H,4-5,10-13H2,1-3H3,(H,22,26).
What are the key properties of 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 75256916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).