N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

C14H17N5O2S2 — CID 8783281

IUPACN-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)CSc1nnc(N(C(=O)CC)C2CC2)s1
InChIInChI=1S/C14H17N5O2S2/c1-3-12(21)19(9-4-5-9)13-17-18-14(23-13)22-7-11(20)10(6-15)8(2)16/h9-10,16H,3-5,7H2,1-2H3/b16-8+/t10-/m1/s1
InChIKeyIIGNQLATSWEQCM-LYQMGENXSA-N
MW351.46 g/mol
LogP2.28
Rot. Bonds8

About N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (PubChem CID 8783281) has the molecular formula C14H17N5O2S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.

Molecular Properties

Compound NameN-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
PubChem CID8783281
Molecular FormulaC14H17N5O2S2
Molecular Weight351.46 g/mol
Exact Mass351.08
IUPAC NameN-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)CSc1nnc(N(C(=O)CC)C2CC2)s1
InChIInChI=1S/C14H17N5O2S2/c1-3-12(21)19(9-4-5-9)13-17-18-14(23-13)22-7-11(20)10(6-15)8(2)16/h9-10,16H,3-5,7H2,1-2H3/b16-8+/t10-/m1/s1
InChIKeyIIGNQLATSWEQCM-LYQMGENXSA-N
XLogP2.28
TPSA110.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783287
N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783264
N-[5-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783324
N-[5-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783394
N-cyclopropyl-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783214
N-cyclopropyl-N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47142058
N-cyclopropyl-N-[5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783322
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-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 8783391
N-[5-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783306
N-cyclopropyl-N-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783299
N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 16580464

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The IUPAC name of N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (CID 8783281) is N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.
What is the SMILES notation for N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The canonical SMILES for N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is [H]/N=C(\C)[C@@H](C#N)C(=O)CSc1nnc(N(C(=O)CC)C2CC2)s1.
What is the InChIKey of N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
The InChIKey is IIGNQLATSWEQCM-LYQMGENXSA-N. The full InChI is InChI=1S/C14H17N5O2S2/c1-3-12(21)19(9-4-5-9)13-17-18-14(23-13)22-7-11(20)10(6-15)8(2)16/h9-10,16H,3-5,7H2,1-2H3/b16-8+/t10-/m1/s1.
What are the key properties of N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?
N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide has a molecular weight of 351.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-3-cyano-4-imino-2-oxopentyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 8783281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).