N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C11H13N5O2S3 — CID 4181957

IUPACN-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1
InChIInChI=1S/C11H13N5O2S3/c1-2-3-7(17)13-10-15-16-11(21-10)20-6-8(18)14-9-12-4-5-19-9/h4-5H,2-3,6H2,1H3,(H,12,14,18)(H,13,15,17)
InChIKeyNQUASDHONSUKHK-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.46
Rot. Bonds7

About N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 4181957) has the molecular formula C11H13N5O2S3 and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID4181957
Molecular FormulaC11H13N5O2S3
Molecular Weight343.46 g/mol
Exact Mass343.02
IUPAC NameN-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1
InChIInChI=1S/C11H13N5O2S3/c1-2-3-7(17)13-10-15-16-11(21-10)20-6-8(18)14-9-12-4-5-19-9/h4-5H,2-3,6H2,1H3,(H,12,14,18)(H,13,15,17)
InChIKeyNQUASDHONSUKHK-UHFFFAOYSA-N
XLogP2.46
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 4181957) is N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCC(=O)Nc2nccs2)s1.
What is the InChIKey of N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is NQUASDHONSUKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S3/c1-2-3-7(17)13-10-15-16-11(21-10)20-6-8(18)14-9-12-4-5-19-9/h4-5H,2-3,6H2,1H3,(H,12,14,18)(H,13,15,17).
What are the key properties of N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 343.46 g/mol, XLogP of 2.46, 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-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 4181957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).