N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C14H16N4O4S2 — CID 18561300

IUPACN-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2ccco2)s1)NCC1CCCO1
InChIInChI=1S/C14H16N4O4S2/c19-11(15-7-9-3-1-5-21-9)8-23-14-18-17-13(24-14)16-12(20)10-4-2-6-22-10/h2,4,6,9H,1,3,5,7-8H2,(H,15,19)(H,16,17,20)
InChIKeyQZTNEDNBPRQKIQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.77
Rot. Bonds7

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

N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 18561300) has the molecular formula C14H16N4O4S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID18561300
Molecular FormulaC14H16N4O4S2
Molecular Weight368.44 g/mol
Exact Mass368.06
IUPAC NameN-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2ccco2)s1)NCC1CCCO1
InChIInChI=1S/C14H16N4O4S2/c19-11(15-7-9-3-1-5-21-9)8-23-14-18-17-13(24-14)16-12(20)10-4-2-6-22-10/h2,4,6,9H,1,3,5,7-8H2,(H,15,19)(H,16,17,20)
InChIKeyQZTNEDNBPRQKIQ-UHFFFAOYSA-N
XLogP1.77
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-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
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 18561174
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]propanamide
CID 18561189
2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832353
4-ethoxy-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832747
N-[[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 7158763
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
5-bromo-2-chloro-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892569
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 N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 18561300) is N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(CSc1nnc(NC(=O)c2ccco2)s1)NCC1CCCO1.
What is the InChIKey of N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is QZTNEDNBPRQKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S2/c19-11(15-7-9-3-1-5-21-9)8-23-14-18-17-13(24-14)16-12(20)10-4-2-6-22-10/h2,4,6,9H,1,3,5,7-8H2,(H,15,19)(H,16,17,20).
What are the key properties of N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 18561300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).