N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C26H30N4O4S — CID 55960540

IUPACN-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)N(C)CCCCCc3cc(-c4ccccc4)n[nH]3)cc2S1(=O)=O
InChIInChI=1S/C26H30N4O4S/c1-18(2)30-26(32)22-14-13-20(16-24(22)35(30,33)34)25(31)29(3)15-9-5-8-12-21-17-23(28-27-21)19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16-18H,5,8-9,12,15H2,1-3H3,(H,27,28)
InChIKeyOBYFIPJVBFDTDM-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.11
Rot. Bonds9

About N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 55960540) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID55960540
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)N(C)CCCCCc3cc(-c4ccccc4)n[nH]3)cc2S1(=O)=O
InChIInChI=1S/C26H30N4O4S/c1-18(2)30-26(32)22-14-13-20(16-24(22)35(30,33)34)25(31)29(3)15-9-5-8-12-21-17-23(28-27-21)19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16-18H,5,8-9,12,15H2,1-3H3,(H,27,28)
InChIKeyOBYFIPJVBFDTDM-UHFFFAOYSA-N
XLogP4.11
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 55960540) is N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)N(C)CCCCCc3cc(-c4ccccc4)n[nH]3)cc2S1(=O)=O.
What is the InChIKey of N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is OBYFIPJVBFDTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18(2)30-26(32)22-14-13-20(16-24(22)35(30,33)34)25(31)29(3)15-9-5-8-12-21-17-23(28-27-21)19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16-18H,5,8-9,12,15H2,1-3H3,(H,27,28).
What are the key properties of N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1,3-trioxo-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55960540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).