2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide

C17H18N4OS3 — CID 9221236

IUPAC2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N[C@@H](C)c3cccs3)s2)c1
InChIInChI=1S/C17H18N4OS3/c1-11-5-3-6-13(9-11)19-16-20-21-17(25-16)24-10-15(22)18-12(2)14-7-4-8-23-14/h3-9,12H,10H2,1-2H3,(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeySQAFBLXHCJTBDN-LBPRGKRZSA-N
MW390.56 g/mol
LogP4.62
Rot. Bonds7

About 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide (PubChem CID 9221236) has the molecular formula C17H18N4OS3 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
PubChem CID9221236
Molecular FormulaC17H18N4OS3
Molecular Weight390.56 g/mol
Exact Mass390.06
IUPAC Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N[C@@H](C)c3cccs3)s2)c1
InChIInChI=1S/C17H18N4OS3/c1-11-5-3-6-13(9-11)19-16-20-21-17(25-16)24-10-15(22)18-12(2)14-7-4-8-23-14/h3-9,12H,10H2,1-2H3,(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeySQAFBLXHCJTBDN-LBPRGKRZSA-N
XLogP4.62
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7376685
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7378209
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78761496
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7257168
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16518911
N-(3,4-difluorophenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4851637
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7378110
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9118590
1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863053

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide (CID 9221236) is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)N[C@@H](C)c3cccs3)s2)c1.
What is the InChIKey of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is SQAFBLXHCJTBDN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4OS3/c1-11-5-3-6-13(9-11)19-16-20-21-17(25-16)24-10-15(22)18-12(2)14-7-4-8-23-14/h3-9,12H,10H2,1-2H3,(H,18,22)(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide?
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 390.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 9221236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).