ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide

C23H36N4OS — CID 142117619

IUPACethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide
SMILESCC.CCCCCCCNC(=O)C(c1ccccc1)n1ccc(NN)c(C)c1=S
InChIInChI=1S/C21H30N4OS.C2H6/c1-3-4-5-6-10-14-23-20(26)19(17-11-8-7-9-12-17)25-15-13-18(24-22)16(2)21(25)27;1-2/h7-9,11-13,15,19,24H,3-6,10,14,22H2,1-2H3,(H,23,26);1-2H3
InChIKeyMIYNEUNPOUWJNV-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.51
Rot. Bonds10

About ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide

ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide (PubChem CID 142117619) has the molecular formula C23H36N4OS and a molecular weight of 416.64 g/mol. Its IUPAC name is ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide.

Molecular Properties

Compound Nameethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide
PubChem CID142117619
Molecular FormulaC23H36N4OS
Molecular Weight416.64 g/mol
Exact Mass416.26
IUPAC Nameethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide
SMILESCC.CCCCCCCNC(=O)C(c1ccccc1)n1ccc(NN)c(C)c1=S
InChIInChI=1S/C21H30N4OS.C2H6/c1-3-4-5-6-10-14-23-20(26)19(17-11-8-7-9-12-17)25-15-13-18(24-22)16(2)21(25)27;1-2/h7-9,11-13,15,19,24H,3-6,10,14,22H2,1-2H3,(H,23,26);1-2H3
InChIKeyMIYNEUNPOUWJNV-UHFFFAOYSA-N
XLogP5.51
TPSA72.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide
CID 142117587
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
1-benzhydryl-3-octadecylurea
CID 142646590
N'-butyl-2-phenylpropanediamide
CID 70180418
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876860
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
N-butyl-2-phenylpropanamide
CID 101453557
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204

Frequently Asked Questions

What is the IUPAC name of ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide?
The IUPAC name of ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide (CID 142117619) is ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide.
What is the SMILES notation for ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide?
The canonical SMILES for ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide is CC.CCCCCCCNC(=O)C(c1ccccc1)n1ccc(NN)c(C)c1=S.
What is the InChIKey of ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide?
The InChIKey is MIYNEUNPOUWJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.C2H6/c1-3-4-5-6-10-14-23-20(26)19(17-11-8-7-9-12-17)25-15-13-18(24-22)16(2)21(25)27;1-2/h7-9,11-13,15,19,24H,3-6,10,14,22H2,1-2H3,(H,23,26);1-2H3.
What are the key properties of ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide?
ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide has a molecular weight of 416.64 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide is sourced from PubChem (CID 142117619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).