N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide

C20H24N6O2S — CID 137060109

IUPACN-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nnc(CC(=O)N/N=C\c2c[nH]c3ccccc23)s1
InChIInChI=1S/C20H24N6O2S/c1-2-3-4-5-10-17(27)23-20-26-25-19(29-20)11-18(28)24-22-13-14-12-21-16-9-7-6-8-15(14)16/h6-9,12-13,21H,2-5,10-11H2,1H3,(H,24,28)(H,23,26,27)/b22-13-
InChIKeyKQIAKCXRLDZDMY-XKZIYDEJSA-N
MW412.52 g/mol
LogP3.62
Rot. Bonds10

About N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide

N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide (PubChem CID 137060109) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide.

Molecular Properties

Compound NameN-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide
PubChem CID137060109
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC NameN-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nnc(CC(=O)N/N=C\c2c[nH]c3ccccc23)s1
InChIInChI=1S/C20H24N6O2S/c1-2-3-4-5-10-17(27)23-20-26-25-19(29-20)11-18(28)24-22-13-14-12-21-16-9-7-6-8-15(14)16/h6-9,12-13,21H,2-5,10-11H2,1H3,(H,24,28)(H,23,26,27)/b22-13-
InChIKeyKQIAKCXRLDZDMY-XKZIYDEJSA-N
XLogP3.62
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-indol-3-ylmethylideneamino)hexadecanamide
CID 136905846
N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 4037183
N-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]decanamide
CID 4153907
N-[5-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 137060171
N-[(E)-1H-indol-3-ylmethylideneamino]-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136861417
N-[(E)-1H-indol-3-ylmethylideneamino]-4-(pentanoylamino)benzamide
CID 135678489
N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 135899802
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylphenyl)acetamide
CID 172980542
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(pentanoylamino)benzamide
CID 135569761
N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 5178873
N'-[(Z)-1H-indol-3-ylmethylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 136697606
N-(3,4-dimethylphenyl)-N'-[(Z)-1H-indol-3-ylmethylideneamino]butanediamide
CID 136720944

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide?
The IUPAC name of N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide (CID 137060109) is N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide.
What is the SMILES notation for N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide?
The canonical SMILES for N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide is CCCCCCC(=O)Nc1nnc(CC(=O)N/N=C\c2c[nH]c3ccccc23)s1.
What is the InChIKey of N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide?
The InChIKey is KQIAKCXRLDZDMY-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-2-3-4-5-10-17(27)23-20-26-25-19(29-20)11-18(28)24-22-13-14-12-21-16-9-7-6-8-15(14)16/h6-9,12-13,21H,2-5,10-11H2,1H3,(H,24,28)(H,23,26,27)/b22-13-.
What are the key properties of N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide?
N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide has a molecular weight of 412.52 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]heptanamide is sourced from PubChem (CID 137060109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).