N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide

C24H45N5O2S3 — CID 166038658

IUPACN-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide
SMILESCCCCCCCCCCCCSC(=S)SC(CC)C(=O)NCCCCCNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C24H45N5O2S3/c1-3-5-6-7-8-9-10-11-12-16-19-33-24(32)34-21(4-2)23(31)27-18-15-13-14-17-26-22(30)20-28-29-25/h21H,3-20H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyYHWAYQYESLAZMJ-UHFFFAOYSA-N
MW531.86 g/mol
LogP7.15
Rot. Bonds22

About N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide

N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide (PubChem CID 166038658) has the molecular formula C24H45N5O2S3 and a molecular weight of 531.86 g/mol. Its IUPAC name is N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide.

Molecular Properties

Compound NameN-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide
PubChem CID166038658
Molecular FormulaC24H45N5O2S3
Molecular Weight531.86 g/mol
Exact Mass531.27
IUPAC NameN-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide
SMILESCCCCCCCCCCCCSC(=S)SC(CC)C(=O)NCCCCCNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C24H45N5O2S3/c1-3-5-6-7-8-9-10-11-12-16-19-33-24(32)34-21(4-2)23(31)27-18-15-13-14-17-26-22(30)20-28-29-25/h21H,3-20H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyYHWAYQYESLAZMJ-UHFFFAOYSA-N
XLogP7.15
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.86
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-azido-N-octylacetamide
CID 91620085
N-[5-[(2-azidoacetyl)amino]pentyl]-2-methylbutanamide
CID 153280143
N-(4-azidobutyl)heptanamide
CID 106386394
N-(4-azidobutyl)hexanamide
CID 106386708
2-azido-N-heptan-2-ylacetamide
CID 61374566
N-(4-aminobutyl)-2-azidoacetamide
CID 137350213
N-[(2S)-3-azido-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356814
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
N-(4-azidobutyl)-2-ethylhexanamide
CID 106386552
2-azido-N-[5-(prop-2-enylamino)pentyl]acetamide
CID 167167902
methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
CID 118655343
butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 86649097

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide?
The IUPAC name of N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide (CID 166038658) is N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide.
What is the SMILES notation for N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide?
The canonical SMILES for N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide is CCCCCCCCCCCCSC(=S)SC(CC)C(=O)NCCCCCNC(=O)CN=[N+]=[N-].
What is the InChIKey of N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide?
The InChIKey is YHWAYQYESLAZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N5O2S3/c1-3-5-6-7-8-9-10-11-12-16-19-33-24(32)34-21(4-2)23(31)27-18-15-13-14-17-26-22(30)20-28-29-25/h21H,3-20H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide?
N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide has a molecular weight of 531.86 g/mol, XLogP of 7.15, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide is sourced from PubChem (CID 166038658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).