2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide

C16H19N5O5S2 — CID 133184310

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)s1
InChIInChI=1S/C16H19N5O5S2/c1-10(22)18-15-19-20-16(27-15)28(24,25)21-13-7-3-2-6-12(13)14(23)17-9-11-5-4-8-26-11/h2-3,6-7,11,21H,4-5,8-9H2,1H3,(H,17,23)(H,18,19,22)
InChIKeyNLAUUODELRHTMM-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.21
Rot. Bonds7

About 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 133184310) has the molecular formula C16H19N5O5S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID133184310
Molecular FormulaC16H19N5O5S2
Molecular Weight425.49 g/mol
Exact Mass425.08
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)s1
InChIInChI=1S/C16H19N5O5S2/c1-10(22)18-15-19-20-16(27-15)28(24,25)21-13-7-3-2-6-12(13)14(23)17-9-11-5-4-8-26-11/h2-3,6-7,11,21H,4-5,8-9H2,1H3,(H,17,23)(H,18,19,22)
InChIKeyNLAUUODELRHTMM-UHFFFAOYSA-N
XLogP1.21
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)benzamide
CID 2981527
2-methyl-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100772136
N-[[(2R)-oxolan-2-yl]methyl]-2-[(4-phenoxyphenyl)sulfonylamino]benzamide
CID 99949677
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491121
2-[(2,6-difluorophenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8843734
2-[(2-chlorophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491650
2-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1327378
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133189831
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25331442
dimethyl 2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 26268965
2-[(3-chloro-2-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55902296
3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid
CID 51515581

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 133184310) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide is CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCC2CCCO2)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is NLAUUODELRHTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S2/c1-10(22)18-15-19-20-16(27-15)28(24,25)21-13-7-3-2-6-12(13)14(23)17-9-11-5-4-8-26-11/h2-3,6-7,11,21H,4-5,8-9H2,1H3,(H,17,23)(H,18,19,22).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 425.49 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 133184310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).