2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

C24H27N5O5S3 — CID 90079019

IUPAC2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
SMILESNS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)CC2CCCCC2)o1
InChIInChI=1S/C24H27N5O5S3/c25-37(32,33)26-14-21-28-29-23(34-21)22(36(30,31)15-16-7-3-1-4-8-16)24-27-19-12-11-18(13-20(19)35-24)17-9-5-2-6-10-17/h2,5-6,9-13,16,22,26H,1,3-4,7-8,14-15H2,(H2,25,32,33)
InChIKeyUZHCAXGJOPBVGH-UHFFFAOYSA-N
MW561.71 g/mol
LogP3.72
Rot. Bonds9

About 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole

2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (PubChem CID 90079019) has the molecular formula C24H27N5O5S3 and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
PubChem CID90079019
Molecular FormulaC24H27N5O5S3
Molecular Weight561.71 g/mol
Exact Mass561.12
IUPAC Name2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
SMILESNS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)CC2CCCCC2)o1
InChIInChI=1S/C24H27N5O5S3/c25-37(32,33)26-14-21-28-29-23(34-21)22(36(30,31)15-16-7-3-1-4-8-16)24-27-19-12-11-18(13-20(19)35-24)17-9-5-2-6-10-17/h2,5-6,9-13,16,22,26H,1,3-4,7-8,14-15H2,(H2,25,32,33)
InChIKeyUZHCAXGJOPBVGH-UHFFFAOYSA-N
XLogP3.72
TPSA158.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole (CID 90079019) is 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)CC2CCCCC2)o1.
What is the InChIKey of 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
The InChIKey is UZHCAXGJOPBVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S3/c25-37(32,33)26-14-21-28-29-23(34-21)22(36(30,31)15-16-7-3-1-4-8-16)24-27-19-12-11-18(13-20(19)35-24)17-9-5-2-6-10-17/h2,5-6,9-13,16,22,26H,1,3-4,7-8,14-15H2,(H2,25,32,33).
What are the key properties of 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole?
2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole has a molecular weight of 561.71 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90079019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).