N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide

C25H26N4O3S — CID 137006691

IUPACN-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1[nH]c(ON)c(C2CCCCC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H26N4O3S/c1-31-18-13-7-5-11-16(18)23(30)28-22-21(25-27-17-12-6-8-14-19(17)33-25)20(24(29-22)32-26)15-9-3-2-4-10-15/h5-8,11-15,29H,2-4,9-10,26H2,1H3,(H,28,30)
InChIKeyMHTFHIOLSYJLRP-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.85
Rot. Bonds6

About N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide

N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide (PubChem CID 137006691) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide
PubChem CID137006691
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1[nH]c(ON)c(C2CCCCC2)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H26N4O3S/c1-31-18-13-7-5-11-16(18)23(30)28-22-21(25-27-17-12-6-8-14-19(17)33-25)20(24(29-22)32-26)15-9-3-2-4-10-15/h5-8,11-15,29H,2-4,9-10,26H2,1H3,(H,28,30)
InChIKeyMHTFHIOLSYJLRP-UHFFFAOYSA-N
XLogP5.85
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide
CID 137006711
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
CID 3381705
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 32864791
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 155951835
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide
CID 16848729
N-(1,3-benzothiazol-2-yl)-2-chloro-4,5-dimethoxybenzamide
CID 54516374
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 121109207
2-(1,3-benzothiazol-2-yl)-N-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 18858904
N-[3-(1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
CID 137006687
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-methoxybenzamide
CID 2333943
4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine
CID 162259948

Frequently Asked Questions

What is the IUPAC name of N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide (CID 137006691) is N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1[nH]c(ON)c(C2CCCCC2)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide?
The InChIKey is MHTFHIOLSYJLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-31-18-13-7-5-11-16(18)23(30)28-22-21(25-27-17-12-6-8-14-19(17)33-25)20(24(29-22)32-26)15-9-3-2-4-10-15/h5-8,11-15,29H,2-4,9-10,26H2,1H3,(H,28,30).
What are the key properties of N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide?
N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide has a molecular weight of 462.58 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-aminooxy-3-(1,3-benzothiazol-2-yl)-4-cyclohexyl-1H-pyrrol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 137006691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).