N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

C16H19BrN4O2S2 — CID 3586071

IUPACN-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C16H19BrN4O2S2/c1-3-10(4-2)14(23)19-15-20-21-16(25-15)24-9-13(22)18-12-7-5-11(17)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,20,23)
InChIKeyMRVIBWPRONFBKE-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.41
Rot. Bonds8

About N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (PubChem CID 3586071) has the molecular formula C16H19BrN4O2S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
PubChem CID3586071
Molecular FormulaC16H19BrN4O2S2
Molecular Weight443.39 g/mol
Exact Mass442.01
IUPAC NameN-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C16H19BrN4O2S2/c1-3-10(4-2)14(23)19-15-20-21-16(25-15)24-9-13(22)18-12-7-5-11(17)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,20,23)
InChIKeyMRVIBWPRONFBKE-UHFFFAOYSA-N
XLogP4.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (CID 3586071) is N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The InChIKey is MRVIBWPRONFBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2S2/c1-3-10(4-2)14(23)19-15-20-21-16(25-15)24-9-13(22)18-12-7-5-11(17)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,20,23).
What are the key properties of N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide has a molecular weight of 443.39 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 3586071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).