N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide

C18H24N6O2S3 — CID 74982404

IUPACN-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCC=C)s2)s1
InChIInChI=1S/C18H24N6O2S3/c1-3-5-7-13(25)19-17-23-21-15(28-17)9-11-27-12-10-16-22-24-18(29-16)20-14(26)8-6-4-2/h3-4H,1-2,5-12H2,(H,19,23,25)(H,20,24,26)
InChIKeyDEJJTMGFWSCELC-UHFFFAOYSA-N
MW452.63 g/mol
LogP3.72
Rot. Bonds14

About N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide

N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide (PubChem CID 74982404) has the molecular formula C18H24N6O2S3 and a molecular weight of 452.63 g/mol. Its IUPAC name is N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide
PubChem CID74982404
Molecular FormulaC18H24N6O2S3
Molecular Weight452.63 g/mol
Exact Mass452.11
IUPAC NameN-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide
SMILESC=CCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCC=C)s2)s1
InChIInChI=1S/C18H24N6O2S3/c1-3-5-7-13(25)19-17-23-21-15(28-17)9-11-27-12-10-16-22-24-18(29-16)20-14(26)8-6-4-2/h3-4H,1-2,5-12H2,(H,19,23,25)(H,20,24,26)
InChIKeyDEJJTMGFWSCELC-UHFFFAOYSA-N
XLogP3.72
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide?
The IUPAC name of N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide (CID 74982404) is N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide.
What is the SMILES notation for N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide?
The canonical SMILES for N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide is C=CCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCC=C)s2)s1.
What is the InChIKey of N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide?
The InChIKey is DEJJTMGFWSCELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S3/c1-3-5-7-13(25)19-17-23-21-15(28-17)9-11-27-12-10-16-22-24-18(29-16)20-14(26)8-6-4-2/h3-4H,1-2,5-12H2,(H,19,23,25)(H,20,24,26).
What are the key properties of N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide?
N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide has a molecular weight of 452.63 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[5-(pent-4-enoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pent-4-enamide is sourced from PubChem (CID 74982404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).