2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H17N5O5S2 — CID 40832353

IUPAC2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NC[C@H]1CCCO1
InChIInChI=1S/C16H17N5O5S2/c22-13(17-8-10-4-3-7-26-10)9-27-16-20-19-15(28-16)18-14(23)11-5-1-2-6-12(11)21(24)25/h1-2,5-6,10H,3-4,7-9H2,(H,17,22)(H,18,19,23)/t10-/m1/s1
InChIKeyQXWCEPMXPJPRIJ-SNVBAGLBSA-N
MW423.48 g/mol
LogP2.09
Rot. Bonds8

About 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832353) has the molecular formula C16H17N5O5S2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40832353
Molecular FormulaC16H17N5O5S2
Molecular Weight423.48 g/mol
Exact Mass423.07
IUPAC Name2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NC[C@H]1CCCO1
InChIInChI=1S/C16H17N5O5S2/c22-13(17-8-10-4-3-7-26-10)9-27-16-20-19-15(28-16)18-14(23)11-5-1-2-6-12(11)21(24)25/h1-2,5-6,10H,3-4,7-9H2,(H,17,22)(H,18,19,23)/t10-/m1/s1
InChIKeyQXWCEPMXPJPRIJ-SNVBAGLBSA-N
XLogP2.09
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7945026
2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 23796964
2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892667
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 18561174
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 18561300
4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892231
5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892569
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 18561189
5-chloro-2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956752
4-ethoxy-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832747
5-cyclopropyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030062

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40832353) is 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NC[C@H]1CCCO1.
What is the InChIKey of 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is QXWCEPMXPJPRIJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17N5O5S2/c22-13(17-8-10-4-3-7-26-10)9-27-16-20-19-15(28-16)18-14(23)11-5-1-2-6-12(11)21(24)25/h1-2,5-6,10H,3-4,7-9H2,(H,17,22)(H,18,19,23)/t10-/m1/s1.
What are the key properties of 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 423.48 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).