N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C17H15N5O4S2 — CID 24892222

IUPACN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIInChI=1S/C17H15N5O4S2/c1-10(23)18-11-4-6-12(7-5-11)19-14(24)9-27-17-22-21-16(28-17)20-15(25)13-3-2-8-26-13/h2-8H,9H2,1H3,(H,18,23)(H,19,24)(H,20,21,25)
InChIKeyNDLNVLGPELMFSR-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.07
Rot. Bonds7

About N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 24892222) has the molecular formula C17H15N5O4S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID24892222
Molecular FormulaC17H15N5O4S2
Molecular Weight417.47 g/mol
Exact Mass417.06
IUPAC NameN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIInChI=1S/C17H15N5O4S2/c1-10(23)18-11-4-6-12(7-5-11)19-14(24)9-27-17-22-21-16(28-17)20-15(25)13-3-2-8-26-13/h2-8H,9H2,1H3,(H,18,23)(H,19,24)(H,20,21,25)
InChIKeyNDLNVLGPELMFSR-UHFFFAOYSA-N
XLogP3.07
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 24892222) is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is NDLNVLGPELMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S2/c1-10(23)18-11-4-6-12(7-5-11)19-14(24)9-27-17-22-21-16(28-17)20-15(25)13-3-2-8-26-13/h2-8H,9H2,1H3,(H,18,23)(H,19,24)(H,20,21,25).
What are the key properties of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 24892222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).