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

C30H52N10O2S2 — CID 56954229

IUPACN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
InChIInChI=1S/C30H52N10O2S2/c31-27(35-19-13-15-23-21-37-29(33)43-23)39-25(41)17-11-9-7-5-3-1-2-4-6-8-10-12-18-26(42)40-28(32)36-20-14-16-24-22-38-30(34)44-24/h21-22H,1-20H2,(H2,33,37)(H2,34,38)(H3,31,35,39,41)(H3,32,36,40,42)
InChIKeyZALMMYYKSMXEKE-UHFFFAOYSA-N
MW648.95 g/mol
LogP4.65
Rot. Bonds23

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

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide (PubChem CID 56954229) has the molecular formula C30H52N10O2S2 and a molecular weight of 648.95 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
PubChem CID56954229
Molecular FormulaC30H52N10O2S2
Molecular Weight648.95 g/mol
Exact Mass648.37
IUPAC NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
InChIInChI=1S/C30H52N10O2S2/c31-27(35-19-13-15-23-21-37-29(33)43-23)39-25(41)17-11-9-7-5-3-1-2-4-6-8-10-12-18-26(42)40-28(32)36-20-14-16-24-22-38-30(34)44-24/h21-22H,1-20H2,(H2,33,37)(H2,34,38)(H3,31,35,39,41)(H3,32,36,40,42)
InChIKeyZALMMYYKSMXEKE-UHFFFAOYSA-N
XLogP4.65
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.95
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide (CID 56954229) is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide is N/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCC(=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]hexadecanediamide?
The InChIKey is ZALMMYYKSMXEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N10O2S2/c31-27(35-19-13-15-23-21-37-29(33)43-23)39-25(41)17-11-9-7-5-3-1-2-4-6-8-10-12-18-26(42)40-28(32)36-20-14-16-24-22-38-30(34)44-24/h21-22H,1-20H2,(H2,33,37)(H2,34,38)(H3,31,35,39,41)(H3,32,36,40,42).
What are the key properties of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide?
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide has a molecular weight of 648.95 g/mol, XLogP of 4.65, 23 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]hexadecanediamide is sourced from PubChem (CID 56954229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).