CID 171092765

C20H45BN4O4S — CID 171092765

IUPAC—
SMILESCC.CC.CC.CCCCCCSCNC(=O)CNC(=O)CNC(=O)CN.[B]C=O
InChIInChI=1S/C13H26N4O3S.3C2H6.CHBO/c1-2-3-4-5-6-21-10-17-13(20)9-16-12(19)8-15-11(18)7-14;3*1-2;2-1-3/h2-10,14H2,1H3,(H,15,18)(H,16,19)(H,17,20);3*1-2H3;1H
InChIKeyLKRGUBLEHNDZDP-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.99
Rot. Bonds12

About CID 171092765

CID 171092765 (PubChem CID 171092765) has the molecular formula C20H45BN4O4S and a molecular weight of 448.48 g/mol.

Molecular Properties

Compound NameCID 171092765
PubChem CID171092765
Molecular FormulaC20H45BN4O4S
Molecular Weight448.48 g/mol
Exact Mass448.33
IUPAC Name—
SMILESCC.CC.CC.CCCCCCSCNC(=O)CNC(=O)CNC(=O)CN.[B]C=O
InChIInChI=1S/C13H26N4O3S.3C2H6.CHBO/c1-2-3-4-5-6-21-10-17-13(20)9-16-12(19)8-15-11(18)7-14;3*1-2;2-1-3/h2-10,14H2,1H3,(H,15,18)(H,16,19)(H,17,20);3*1-2H3;1H
InChIKeyLKRGUBLEHNDZDP-UHFFFAOYSA-N
XLogP1.99
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-ethylacetamide;ethane;2-formamido-N-(hexylsulfanylmethyl)acetamide;formic acid
CID 153393107
2-amino-N-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]acetamide
CID 122707091
2-amino-N-[(3E,12Z)-2-oxononadeca-3,12-dienyl]acetamide
CID 144912619
N-[2-(2-aminoethylamino)-2-oxoethyl]heptadecanamide
CID 102194596
11-octadecylsulfanylundecanehydrazide
CID 18183822
N-[2-(5-aminopentylamino)-2-oxoethyl]-4-(octadecylamino)butanamide
CID 11699408
N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339
4-pentylsulfanylbutanehydrazide
CID 107760917
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
CID 153393115
CID 153393115
N-butyl-2-octylsulfanylacetamide
CID 4583267
ethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetate
CID 7020070

Frequently Asked Questions

What is the IUPAC name of CID 171092765?
The IUPAC name of CID 171092765 (CID 171092765) is not available.
What is the SMILES notation for CID 171092765?
The canonical SMILES for CID 171092765 is CC.CC.CC.CCCCCCSCNC(=O)CNC(=O)CNC(=O)CN.[B]C=O.
What is the InChIKey of CID 171092765?
The InChIKey is LKRGUBLEHNDZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S.3C2H6.CHBO/c1-2-3-4-5-6-21-10-17-13(20)9-16-12(19)8-15-11(18)7-14;3*1-2;2-1-3/h2-10,14H2,1H3,(H,15,18)(H,16,19)(H,17,20);3*1-2H3;1H.
What are the key properties of CID 171092765?
CID 171092765 has a molecular weight of 448.48 g/mol, XLogP of 1.99, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171092765 is sourced from PubChem (CID 171092765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).