N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

C12H16N6O2S3 — CID 3100997

IUPACN-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(CCSCCc2nnc(NC(C)=O)s2)s1
InChIInChI=1S/C12H16N6O2S3/c1-7(19)13-11-17-15-9(22-11)3-5-21-6-4-10-16-18-12(23-10)14-8(2)20/h3-6H2,1-2H3,(H,13,17,19)(H,14,18,20)
InChIKeyGYOXKYJWLWBKML-UHFFFAOYSA-N
MW372.50 g/mol
LogP1.82
Rot. Bonds8

About N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3100997) has the molecular formula C12H16N6O2S3 and a molecular weight of 372.50 g/mol. Its IUPAC name is N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3100997
Molecular FormulaC12H16N6O2S3
Molecular Weight372.50 g/mol
Exact Mass372.05
IUPAC NameN-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(CCSCCc2nnc(NC(C)=O)s2)s1
InChIInChI=1S/C12H16N6O2S3/c1-7(19)13-11-17-15-9(22-11)3-5-21-6-4-10-16-18-12(23-10)14-8(2)20/h3-6H2,1-2H3,(H,13,17,19)(H,14,18,20)
InChIKeyGYOXKYJWLWBKML-UHFFFAOYSA-N
XLogP1.82
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-((2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pivalamide
CID 5244883
N,N'-(ethane-1,2-diyldi-1,3,4-thiadiazol-2-yl-5-ylidene)bis(2-methylpropanamide)
CID 663547
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]sulfanylpropanamide
CID 1744648
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-({3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl}sulfanyl)propanamide
CID 1754405
2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 74982466
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 126477699
3-methyl-N-[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 71577171
(2S)-2-amino-N-[5-[2-[2-[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 74982444
3-methoxy-N-[5-[2-[2-[5-(3-methoxypropanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 74982462
N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982612
2-hydroxy-N-[5-[2-[2-[5-[(2-hydroxyacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 89596786
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2967617

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 3100997) is N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(CCSCCc2nnc(NC(C)=O)s2)s1.
What is the InChIKey of N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GYOXKYJWLWBKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S3/c1-7(19)13-11-17-15-9(22-11)3-5-21-6-4-10-16-18-12(23-10)14-8(2)20/h3-6H2,1-2H3,(H,13,17,19)(H,14,18,20).
What are the key properties of N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 372.50 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3100997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).