N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide

C22H36N10O2S2 — CID 56953887

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C22H36N10O2S2/c1-13-15(35-21(25)29-13)7-5-11-27-19(23)31-17(33)9-3-4-10-18(34)32-20(24)28-12-6-8-16-14(2)30-22(26)36-16/h3-12H2,1-2H3,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34)
InChIKeyKQNBLEJTQJSXMZ-UHFFFAOYSA-N
MW536.73 g/mol
LogP1.37
Rot. Bonds13

About N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide (PubChem CID 56953887) 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-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide
PubChem CID56953887
Molecular FormulaC22H36N10O2S2
Molecular Weight536.73 g/mol
Exact Mass536.25
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C22H36N10O2S2/c1-13-15(35-21(25)29-13)7-5-11-27-19(23)31-17(33)9-3-4-10-18(34)32-20(24)28-12-6-8-16-14(2)30-22(26)36-16/h3-12H2,1-2H3,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34)
InChIKeyKQNBLEJTQJSXMZ-UHFFFAOYSA-N
XLogP1.37
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 51.37
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-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide (CID 56953887) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.
What is the InChIKey of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide?
The InChIKey is KQNBLEJTQJSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N10O2S2/c1-13-15(35-21(25)29-13)7-5-11-27-19(23)31-17(33)9-3-4-10-18(34)32-20(24)28-12-6-8-16-14(2)30-22(26)36-16/h3-12H2,1-2H3,(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-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide has a molecular weight of 536.73 g/mol, XLogP of 1.37, 13 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-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide is sourced from PubChem (CID 56953887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).