N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H12N6O2S4 — CID 43990835

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(NC(=O)Nc3cccs3)s2)n1
InChIInChI=1S/C13H12N6O2S4/c1-7-5-23-11(14-7)15-8(20)6-24-13-19-18-12(25-13)17-10(21)16-9-3-2-4-22-9/h2-5H,6H2,1H3,(H,14,15,20)(H2,16,17,18,21)
InChIKeySYIJXDRGSMEGCJ-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.74
Rot. Bonds6

About N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 43990835) has the molecular formula C13H12N6O2S4 and a molecular weight of 412.55 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID43990835
Molecular FormulaC13H12N6O2S4
Molecular Weight412.55 g/mol
Exact Mass411.99
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc(NC(=O)Nc3cccs3)s2)n1
InChIInChI=1S/C13H12N6O2S4/c1-7-5-23-11(14-7)15-8(20)6-24-13-19-18-12(25-13)17-10(21)16-9-3-2-4-22-9/h2-5H,6H2,1H3,(H,14,15,20)(H2,16,17,18,21)
InChIKeySYIJXDRGSMEGCJ-UHFFFAOYSA-N
XLogP3.74
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191195
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 18561332
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17449998
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 974241
(3S)-1-(3-methylphenyl)-N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41105923
N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19630090
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 30863166
N-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylacetamide
CID 6486768
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220481
N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 43990835) is N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1csc(NC(=O)CSc2nnc(NC(=O)Nc3cccs3)s2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SYIJXDRGSMEGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S4/c1-7-5-23-11(14-7)15-8(20)6-24-13-19-18-12(25-13)17-10(21)16-9-3-2-4-22-9/h2-5H,6H2,1H3,(H,14,15,20)(H2,16,17,18,21).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43990835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).