N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide

C36H64N10O2S2 — CID 56954231

IUPACN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
InChIInChI=1S/C36H64N10O2S2/c37-33(41-25-19-21-29-27-43-35(39)49-29)45-31(47)23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24-32(48)46-34(38)42-26-20-22-30-28-44-36(40)50-30/h27-28H,1-26H2,(H2,39,43)(H2,40,44)(H3,37,41,45,47)(H3,38,42,46,48)
InChIKeyIKJGQYUNKRCUJE-UHFFFAOYSA-N
MW733.11 g/mol
LogP6.99
Rot. Bonds29

About N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide (PubChem CID 56954231) has the molecular formula C36H64N10O2S2 and a molecular weight of 733.11 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
PubChem CID56954231
Molecular FormulaC36H64N10O2S2
Molecular Weight733.11 g/mol
Exact Mass732.47
IUPAC NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
InChIInChI=1S/C36H64N10O2S2/c37-33(41-25-19-21-29-27-43-35(39)49-29)45-31(47)23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24-32(48)46-34(38)42-26-20-22-30-28-44-36(40)50-30/h27-28H,1-26H2,(H2,39,43)(H2,40,44)(H3,37,41,45,47)(H3,38,42,46,48)
InChIKeyIKJGQYUNKRCUJE-UHFFFAOYSA-N
XLogP6.99
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.11
LogP ≤ 56.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
CID 56954129
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
CID 56954227
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
CID 56954229
N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
CID 56954513
N-[5-(cyclopentylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 145967505
3-cyclohexyl-N-[5-(cyclopentylmethyl)-1,3-thiazol-2-yl]propanamide
CID 145967806
[2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 71654642
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954128
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954226
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954228
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954230
N-(5-propyl-1,3-thiazol-2-yl)hexanamide
CID 19029669

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide (CID 56954231) is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide is N/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1.
What is the InChIKey of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide?
The InChIKey is IKJGQYUNKRCUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N10O2S2/c37-33(41-25-19-21-29-27-43-35(39)49-29)45-31(47)23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24-32(48)46-34(38)42-26-20-22-30-28-44-36(40)50-30/h27-28H,1-26H2,(H2,39,43)(H2,40,44)(H3,37,41,45,47)(H3,38,42,46,48).
What are the key properties of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide?
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide has a molecular weight of 733.11 g/mol, XLogP of 6.99, 29 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide is sourced from PubChem (CID 56954231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).