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

C22H36N10O2S2 — CID 56954129

IUPACN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
InChIInChI=1S/C22H36N10O2S2/c23-19(27-11-5-7-15-13-29-21(25)35-15)31-17(33)9-3-1-2-4-10-18(34)32-20(24)28-12-6-8-16-14-30-22(26)36-16/h13-14H,1-12H2,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34)
InChIKeyRKSXQJRAAANUNM-UHFFFAOYSA-N
MW536.73 g/mol
LogP1.53
Rot. Bonds15

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

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide (PubChem CID 56954129) has the molecular formula C22H36N10O2S2 and a molecular weight of 536.73 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
PubChem CID56954129
Molecular FormulaC22H36N10O2S2
Molecular Weight536.73 g/mol
Exact Mass536.25
IUPAC NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
InChIInChI=1S/C22H36N10O2S2/c23-19(27-11-5-7-15-13-29-21(25)35-15)31-17(33)9-3-1-2-4-10-18(34)32-20(24)28-12-6-8-16-14-30-22(26)36-16/h13-14H,1-12H2,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34)
InChIKeyRKSXQJRAAANUNM-UHFFFAOYSA-N
XLogP1.53
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 51.53
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]octanediamide?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide (CID 56954129) is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide is N/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCC(=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]octanediamide?
The InChIKey is RKSXQJRAAANUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N10O2S2/c23-19(27-11-5-7-15-13-29-21(25)35-15)31-17(33)9-3-1-2-4-10-18(34)32-20(24)28-12-6-8-16-14-30-22(26)36-16/h13-14H,1-12H2,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34).
What are the key properties of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide?
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide has a molecular weight of 536.73 g/mol, XLogP of 1.53, 15 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]octanediamide is sourced from PubChem (CID 56954129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).