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

C15H18N4O3S3 — CID 2646888

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)s2)c1
InChIInChI=1S/C15H18N4O3S3/c1-10-3-2-4-11(7-10)17-14-18-19-15(24-14)23-8-13(20)16-12-5-6-25(21,22)9-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,20)(H,17,18)/t12-/m1/s1
InChIKeyPBSIDWFTYUVNNK-GFCCVEGCSA-N
MW398.54 g/mol
LogP1.99
Rot. Bonds6

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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2646888) has the molecular formula C15H18N4O3S3 and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2646888
Molecular FormulaC15H18N4O3S3
Molecular Weight398.54 g/mol
Exact Mass398.05
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)s2)c1
InChIInChI=1S/C15H18N4O3S3/c1-10-3-2-4-11(7-10)17-14-18-19-15(24-14)23-8-13(20)16-12-5-6-25(21,22)9-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,20)(H,17,18)/t12-/m1/s1
InChIKeyPBSIDWFTYUVNNK-GFCCVEGCSA-N
XLogP1.99
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189
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CID 41377904
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4286808
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18777491
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9378701
N-cyclohexyl-3-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46683331
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2998898
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7797486
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7378209
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40739118

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2646888) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)s2)c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is PBSIDWFTYUVNNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N4O3S3/c1-10-3-2-4-11(7-10)17-14-18-19-15(24-14)23-8-13(20)16-12-5-6-25(21,22)9-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,20)(H,17,18)/t12-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 398.54 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2646888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).