2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide

C21H28N4OS — CID 142117587

IUPAC2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide
SMILES[H]/N=C/c1c(N)ccn(C(C(=O)NCCCCCCC)c2ccccc2)c1=S
InChIInChI=1S/C21H28N4OS/c1-2-3-4-5-9-13-24-20(26)19(16-10-7-6-8-11-16)25-14-12-18(23)17(15-22)21(25)27/h6-8,10-12,14-15,19,22H,2-5,9,13,23H2,1H3,(H,24,26)/b22-15+
InChIKeyGUEPOOBIXBXLKM-PXLXIMEGSA-N
MW384.55 g/mol
LogP4.47
Rot. Bonds10

About 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide

2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide (PubChem CID 142117587) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide.

Molecular Properties

Compound Name2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide
PubChem CID142117587
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide
SMILES[H]/N=C/c1c(N)ccn(C(C(=O)NCCCCCCC)c2ccccc2)c1=S
InChIInChI=1S/C21H28N4OS/c1-2-3-4-5-9-13-24-20(26)19(16-10-7-6-8-11-16)25-14-12-18(23)17(15-22)21(25)27/h6-8,10-12,14-15,19,22H,2-5,9,13,23H2,1H3,(H,24,26)/b22-15+
InChIKeyGUEPOOBIXBXLKM-PXLXIMEGSA-N
XLogP4.47
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;N-heptyl-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylacetamide
CID 142117619
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
(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
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
CID 71070107
1-benzhydryl-3-octadecylurea
CID 142646590
2-(2-aminophenyl)sulfinyl-N-butylpropanamide
CID 61366897
(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-N-propylacetamide
CID 94820416

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide?
The IUPAC name of 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide (CID 142117587) is 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide.
What is the SMILES notation for 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide?
The canonical SMILES for 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide is [H]/N=C/c1c(N)ccn(C(C(=O)NCCCCCCC)c2ccccc2)c1=S.
What is the InChIKey of 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide?
The InChIKey is GUEPOOBIXBXLKM-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-2-3-4-5-9-13-24-20(26)19(16-10-7-6-8-11-16)25-14-12-18(23)17(15-22)21(25)27/h6-8,10-12,14-15,19,22H,2-5,9,13,23H2,1H3,(H,24,26)/b22-15+.
What are the key properties of 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide?
2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide has a molecular weight of 384.55 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methanimidoyl-2-sulfanylidene-1-pyridinyl)-N-heptyl-2-phenylacetamide is sourced from PubChem (CID 142117587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).