1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C18H26N4O4S — CID 119393951

IUPAC1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCCN3CCNCC3)cc2S1(=O)=O
InChIInChI=1S/C18H26N4O4S/c1-13(2)22-18(24)15-5-4-14(12-16(15)27(22,25)26)17(23)20-6-3-9-21-10-7-19-8-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23)
InChIKeyKEVYRBDSTBTMHA-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.26
Rot. Bonds6

About 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 119393951) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID119393951
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCCN3CCNCC3)cc2S1(=O)=O
InChIInChI=1S/C18H26N4O4S/c1-13(2)22-18(24)15-5-4-14(12-16(15)27(22,25)26)17(23)20-6-3-9-21-10-7-19-8-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23)
InChIKeyKEVYRBDSTBTMHA-UHFFFAOYSA-N
XLogP0.26
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 119393951) is 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)NCCCN3CCNCC3)cc2S1(=O)=O.
What is the InChIKey of 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is KEVYRBDSTBTMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-13(2)22-18(24)15-5-4-14(12-16(15)27(22,25)26)17(23)20-6-3-9-21-10-7-19-8-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3,(H,20,23).
What are the key properties of 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 119393951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).