5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H16BrClN4O3S2 — CID 24892569

IUPAC5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NCC1CCCO1
InChIInChI=1S/C16H16BrClN4O3S2/c17-9-3-4-12(18)11(6-9)14(24)20-15-21-22-16(27-15)26-8-13(23)19-7-10-2-1-5-25-10/h3-4,6,10H,1-2,5,7-8H2,(H,19,23)(H,20,21,24)
InChIKeyRFEGCNVXGZZOLE-UHFFFAOYSA-N
MW491.82 g/mol
LogP3.59
Rot. Bonds7

About 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 24892569) has the molecular formula C16H16BrClN4O3S2 and a molecular weight of 491.82 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID24892569
Molecular FormulaC16H16BrClN4O3S2
Molecular Weight491.82 g/mol
Exact Mass489.95
IUPAC Name5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NCC1CCCO1
InChIInChI=1S/C16H16BrClN4O3S2/c17-9-3-4-12(18)11(6-9)14(24)20-15-21-22-16(27-15)26-8-13(23)19-7-10-2-1-5-25-10/h3-4,6,10H,1-2,5,7-8H2,(H,19,23)(H,20,21,24)
InChIKeyRFEGCNVXGZZOLE-UHFFFAOYSA-N
XLogP3.59
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.82
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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
5-chloro-2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956752
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 18561174
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
4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892231
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]furan-2-carboxamide
CID 18561300
2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832353
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 18561189
4-ethoxy-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832747
2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7385232

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 24892569) is 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NCC1CCCO1.
What is the InChIKey of 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RFEGCNVXGZZOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN4O3S2/c17-9-3-4-12(18)11(6-9)14(24)20-15-21-22-16(27-15)26-8-13(23)19-7-10-2-1-5-25-10/h3-4,6,10H,1-2,5,7-8H2,(H,19,23)(H,20,21,24).
What are the key properties of 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 491.82 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 24892569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).