N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C16H20N4O3S3 — CID 4033474

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)cc1
InChIInChI=1S/C16H20N4O3S3/c1-11-3-5-12(6-4-11)17-15-18-19-16(25-15)24-9-14(21)20(2)13-7-8-26(22,23)10-13/h3-6,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyMUWMSPBHRVFOGJ-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.33
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4033474) has the molecular formula C16H20N4O3S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID4033474
Molecular FormulaC16H20N4O3S3
Molecular Weight412.56 g/mol
Exact Mass412.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)cc1
InChIInChI=1S/C16H20N4O3S3/c1-11-3-5-12(6-4-11)17-15-18-19-16(25-15)24-9-14(21)20(2)13-7-8-26(22,23)10-13/h3-6,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyMUWMSPBHRVFOGJ-UHFFFAOYSA-N
XLogP2.33
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3571212
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 4879529
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2438178
7-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2581531
2-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2581900
N-{5-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-isobutyramide
CID 3220444
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3434869
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4317885
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4368445
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4798418
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 5037437
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5112201

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4033474) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)s2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MUWMSPBHRVFOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S3/c1-11-3-5-12(6-4-11)17-15-18-19-16(25-15)24-9-14(21)20(2)13-7-8-26(22,23)10-13/h3-6,13H,7-10H2,1-2H3,(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4033474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).