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

C26H44N10O2S2 — CID 56954000

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C26H44N10O2S2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-4-6-8-14-22(38)36-24(28)32-16-10-12-20-18(2)34-26(30)40-20/h3-16H2,1-2H3,(H2,29,33)(H2,30,34)(H3,27,31,35,37)(H3,28,32,36,38)
InChIKeyLYEWBZFHFDTNJX-UHFFFAOYSA-N
MW592.84 g/mol
LogP2.93
Rot. Bonds17

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide (PubChem CID 56954000) has the molecular formula C26H44N10O2S2 and a molecular weight of 592.84 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
PubChem CID56954000
Molecular FormulaC26H44N10O2S2
Molecular Weight592.84 g/mol
Exact Mass592.31
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C26H44N10O2S2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-4-6-8-14-22(38)36-24(28)32-16-10-12-20-18(2)34-26(30)40-20/h3-16H2,1-2H3,(H2,29,33)(H2,30,34)(H3,27,31,35,37)(H3,28,32,36,38)
InChIKeyLYEWBZFHFDTNJX-UHFFFAOYSA-N
XLogP2.93
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.84
LogP ≤ 52.93
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]decanediamide?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide (CID 56954000) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=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]decanediamide?
The InChIKey is LYEWBZFHFDTNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N10O2S2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-4-6-8-14-22(38)36-24(28)32-16-10-12-20-18(2)34-26(30)40-20/h3-16H2,1-2H3,(H2,29,33)(H2,30,34)(H3,27,31,35,37)(H3,28,32,36,38).
What are the key properties of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide has a molecular weight of 592.84 g/mol, XLogP of 2.93, 17 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]decanediamide is sourced from PubChem (CID 56954000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).