N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H21N5OS2 — CID 7999592

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)s2)cc1
InChIInChI=1S/C18H21N5OS2/c1-3-12-4-8-14(9-5-12)20-16-22-23-17(26-16)25-10-15(24)21-18(2,11-19)13-6-7-13/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,20,22)(H,21,24)/t18-/m1/s1
InChIKeyQMDYTQWBLOAMIV-GOSISDBHSA-N
MW387.53 g/mol
LogP3.74
Rot. Bonds8

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7999592) has the molecular formula C18H21N5OS2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7999592
Molecular FormulaC18H21N5OS2
Molecular Weight387.53 g/mol
Exact Mass387.12
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)s2)cc1
InChIInChI=1S/C18H21N5OS2/c1-3-12-4-8-14(9-5-12)20-16-22-23-17(26-16)25-10-15(24)21-18(2,11-19)13-6-7-13/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,20,22)(H,21,24)/t18-/m1/s1
InChIKeyQMDYTQWBLOAMIV-GOSISDBHSA-N
XLogP3.74
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2455917
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2459268
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2708769
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891103
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2581879
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2581525
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2581890

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7999592) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCc1ccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)s2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is QMDYTQWBLOAMIV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N5OS2/c1-3-12-4-8-14(9-5-12)20-16-22-23-17(26-16)25-10-15(24)21-18(2,11-19)13-6-7-13/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,20,22)(H,21,24)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 387.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7999592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).