N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

C16H18N4O3S3 — CID 9171400

IUPACN-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)c2ccc(CC(N)=O)s2)s1)C1CC1
InChIInChI=1S/C16H18N4O3S3/c1-2-14(23)20(9-3-4-9)15-18-19-16(26-15)24-8-11(21)12-6-5-10(25-12)7-13(17)22/h5-6,9H,2-4,7-8H2,1H3,(H2,17,22)
InChIKeyAGFSCKHDOOPHLP-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.51
Rot. Bonds9

About N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (PubChem CID 9171400) has the molecular formula C16H18N4O3S3 and a molecular weight of 410.55 g/mol. Its IUPAC name is N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound NameN-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
PubChem CID9171400
Molecular FormulaC16H18N4O3S3
Molecular Weight410.55 g/mol
Exact Mass410.05
IUPAC NameN-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)c2ccc(CC(N)=O)s2)s1)C1CC1
InChIInChI=1S/C16H18N4O3S3/c1-2-14(23)20(9-3-4-9)15-18-19-16(26-15)24-8-11(21)12-6-5-10(25-12)7-13(17)22/h5-6,9H,2-4,7-8H2,1H3,(H2,17,22)
InChIKeyAGFSCKHDOOPHLP-UHFFFAOYSA-N
XLogP2.51
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 9208679
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CID 8783391
N-cyclopropyl-N-[5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783287
N-cyclopropyl-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783214
N-[5-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783394
N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783264
N-cyclopropyl-N-[5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783322
N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783281
N-[5-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783306
N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16580465
N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783324
N-cyclopropyl-N-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783299

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The IUPAC name of N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (CID 9171400) is N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The canonical SMILES for N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is CCC(=O)N(c1nnc(SCC(=O)c2ccc(CC(N)=O)s2)s1)C1CC1.
What is the InChIKey of N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The InChIKey is AGFSCKHDOOPHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S3/c1-2-14(23)20(9-3-4-9)15-18-19-16(26-15)24-8-11(21)12-6-5-10(25-12)7-13(17)22/h5-6,9H,2-4,7-8H2,1H3,(H2,17,22).
What are the key properties of N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide has a molecular weight of 410.55 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 9171400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).