N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C18H18N4OS2 — CID 16580465

IUPACN-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCc2cccc3cccnc23)s1)C1CC1
InChIInChI=1S/C18H18N4OS2/c1-2-15(23)22(14-8-9-14)17-20-21-18(25-17)24-11-13-6-3-5-12-7-4-10-19-16(12)13/h3-7,10,14H,2,8-9,11H2,1H3
InChIKeyMBJPVWOZMYMWAV-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.28
Rot. Bonds6

About N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 16580465) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID16580465
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC NameN-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCc2cccc3cccnc23)s1)C1CC1
InChIInChI=1S/C18H18N4OS2/c1-2-15(23)22(14-8-9-14)17-20-21-18(25-17)24-11-13-6-3-5-12-7-4-10-19-16(12)13/h3-7,10,14H,2,8-9,11H2,1H3
InChIKeyMBJPVWOZMYMWAV-UHFFFAOYSA-N
XLogP4.28
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
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

N-cyclopropyl-N-[5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 24668379
N-[5-[2-[5-(2-amino-2-oxoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 9171400
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-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18131856
N-cyclopropyl-N-[5-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783396
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-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 9208679
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8783389
N-cyclopropyl-N-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783299
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41235019
N-[5-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783394

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 16580465) is N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nnc(SCc2cccc3cccnc23)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is MBJPVWOZMYMWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-2-15(23)22(14-8-9-14)17-20-21-18(25-17)24-11-13-6-3-5-12-7-4-10-19-16(12)13/h3-7,10,14H,2,8-9,11H2,1H3.
What are the key properties of N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 370.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-(quinolin-8-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 16580465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).