3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one

C19H27N5OS — CID 70340905

IUPAC3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one
SMILESCC1CN(CCCCN2CCN(c3n[nH]c4ccccc34)CC2)C(=O)S1
InChIInChI=1S/C19H27N5OS/c1-15-14-24(19(25)26-15)9-5-4-8-22-10-12-23(13-11-22)18-16-6-2-3-7-17(16)20-21-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,20,21)
InChIKeyPIRFOACZUZYQPY-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.02
Rot. Bonds6

About 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one

3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one (PubChem CID 70340905) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one
PubChem CID70340905
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one
SMILESCC1CN(CCCCN2CCN(c3n[nH]c4ccccc34)CC2)C(=O)S1
InChIInChI=1S/C19H27N5OS/c1-15-14-24(19(25)26-15)9-5-4-8-22-10-12-23(13-11-22)18-16-6-2-3-7-17(16)20-21-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,20,21)
InChIKeyPIRFOACZUZYQPY-UHFFFAOYSA-N
XLogP3.02
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one?
The IUPAC name of 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one (CID 70340905) is 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one is CC1CN(CCCCN2CCN(c3n[nH]c4ccccc34)CC2)C(=O)S1.
What is the InChIKey of 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one?
The InChIKey is PIRFOACZUZYQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-15-14-24(19(25)26-15)9-5-4-8-22-10-12-23(13-11-22)18-16-6-2-3-7-17(16)20-21-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,20,21).
What are the key properties of 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one?
3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one has a molecular weight of 373.53 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 70340905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).