N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide

C22H19N3O6S5 — CID 175184368

IUPACN-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide
SMILESO=C1CCC(C(=O)Nc2nc3ccc(N(S(=O)(=O)c4cccs4)S(=O)(=O)c4cccs4)cc3s2)CC1
InChIInChI=1S/C22H19N3O6S5/c26-16-8-5-14(6-9-16)21(27)24-22-23-17-10-7-15(13-18(17)34-22)25(35(28,29)19-3-1-11-32-19)36(30,31)20-4-2-12-33-20/h1-4,7,10-14H,5-6,8-9H2,(H,23,24,27)
InChIKeyQHMZUCPJUWTJJF-UHFFFAOYSA-N
MW581.74 g/mol
LogP4.70
Rot. Bonds7

About N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide

N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide (PubChem CID 175184368) has the molecular formula C22H19N3O6S5 and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide
PubChem CID175184368
Molecular FormulaC22H19N3O6S5
Molecular Weight581.74 g/mol
Exact Mass580.99
IUPAC NameN-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide
SMILESO=C1CCC(C(=O)Nc2nc3ccc(N(S(=O)(=O)c4cccs4)S(=O)(=O)c4cccs4)cc3s2)CC1
InChIInChI=1S/C22H19N3O6S5/c26-16-8-5-14(6-9-16)21(27)24-22-23-17-10-7-15(13-18(17)34-22)25(35(28,29)19-3-1-11-32-19)36(30,31)20-4-2-12-33-20/h1-4,7,10-14H,5-6,8-9H2,(H,23,24,27)
InChIKeyQHMZUCPJUWTJJF-UHFFFAOYSA-N
XLogP4.70
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 166555050
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16825969
N-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830572
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826295
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826480
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 15994155
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746

Frequently Asked Questions

What is the IUPAC name of N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide (CID 175184368) is N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide is O=C1CCC(C(=O)Nc2nc3ccc(N(S(=O)(=O)c4cccs4)S(=O)(=O)c4cccs4)cc3s2)CC1.
What is the InChIKey of N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide?
The InChIKey is QHMZUCPJUWTJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S5/c26-16-8-5-14(6-9-16)21(27)24-22-23-17-10-7-15(13-18(17)34-22)25(35(28,29)19-3-1-11-32-19)36(30,31)20-4-2-12-33-20/h1-4,7,10-14H,5-6,8-9H2,(H,23,24,27).
What are the key properties of N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide?
N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 175184368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).