N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C18H18N4O2S2 — CID 9208679

IUPACN-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)c2c[nH]c3ccccc23)s1)C1CC1
InChIInChI=1S/C18H18N4O2S2/c1-2-16(24)22(11-7-8-11)17-20-21-18(26-17)25-10-15(23)13-9-19-14-6-4-3-5-12(13)14/h3-6,9,11,19H,2,7-8,10H2,1H3
InChIKeyQIXULYUVMIQRBT-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.90
Rot. Bonds7

About N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 9208679) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID9208679
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC NameN-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCC(=O)c2c[nH]c3ccccc23)s1)C1CC1
InChIInChI=1S/C18H18N4O2S2/c1-2-16(24)22(11-7-8-11)17-20-21-18(26-17)25-10-15(23)13-9-19-14-6-4-3-5-12(13)14/h3-6,9,11,19H,2,7-8,10H2,1H3
InChIKeyQIXULYUVMIQRBT-UHFFFAOYSA-N
XLogP3.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17454441
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2531393
1-(1H-indol-3-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27987869
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 9362803
1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4006315
N-cyclopropyl-N-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783299
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 18197291
1-(1H-indol-3-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809834
N-cyclopropyl-N-[5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783322
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-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 24630360

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 9208679) is N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nnc(SCC(=O)c2c[nH]c3ccccc23)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is QIXULYUVMIQRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-2-16(24)22(11-7-8-11)17-20-21-18(26-17)25-10-15(23)13-9-19-14-6-4-3-5-12(13)14/h3-6,9,11,19H,2,7-8,10H2,1H3.
What are the key properties of N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 386.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 9208679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).