N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide

C20H26N6O5S2 — CID 67842578

IUPACN-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C20H26N6O5S2/c1-32(28,29)23-16-5-6-17-18(15-16)33(30,31)26(19(17)27)10-3-2-9-24-11-13-25(14-12-24)20-21-7-4-8-22-20/h4-8,15,23H,2-3,9-14H2,1H3
InChIKeyNOZAZEIPQCFTBY-UHFFFAOYSA-N
MW494.60 g/mol
LogP0.60
Rot. Bonds8

About N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide

N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide (PubChem CID 67842578) has the molecular formula C20H26N6O5S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
PubChem CID67842578
Molecular FormulaC20H26N6O5S2
Molecular Weight494.60 g/mol
Exact Mass494.14
IUPAC NameN-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C20H26N6O5S2/c1-32(28,29)23-16-5-6-17-18(15-16)33(30,31)26(19(17)27)10-3-2-9-24-11-13-25(14-12-24)20-21-7-4-8-22-20/h4-8,15,23H,2-3,9-14H2,1H3
InChIKeyNOZAZEIPQCFTBY-UHFFFAOYSA-N
XLogP0.60
TPSA132.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The IUPAC name of N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide (CID 67842578) is N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide.
What is the SMILES notation for N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The canonical SMILES for N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O.
What is the InChIKey of N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The InChIKey is NOZAZEIPQCFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5S2/c1-32(28,29)23-16-5-6-17-18(15-16)33(30,31)26(19(17)27)10-3-2-9-24-11-13-25(14-12-24)20-21-7-4-8-22-20/h4-8,15,23H,2-3,9-14H2,1H3.
What are the key properties of N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide has a molecular weight of 494.60 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide is sourced from PubChem (CID 67842578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).