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

C24H40N10O2S2 — CID 56954227

IUPACN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
InChIInChI=1S/C24H40N10O2S2/c25-21(29-13-7-9-17-15-31-23(27)37-17)33-19(35)11-5-3-1-2-4-6-12-20(36)34-22(26)30-14-8-10-18-16-32-24(28)38-18/h15-16H,1-14H2,(H2,27,31)(H2,28,32)(H3,25,29,33,35)(H3,26,30,34,36)
InChIKeyMLVBVDKCQYPOBL-UHFFFAOYSA-N
MW564.79 g/mol
LogP2.31
Rot. Bonds17

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

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide (PubChem CID 56954227) has the molecular formula C24H40N10O2S2 and a molecular weight of 564.79 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide.

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
PubChem CID56954227
Molecular FormulaC24H40N10O2S2
Molecular Weight564.79 g/mol
Exact Mass564.28
IUPAC NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1
InChIInChI=1S/C24H40N10O2S2/c25-21(29-13-7-9-17-15-31-23(27)37-17)33-19(35)11-5-3-1-2-4-6-12-20(36)34-22(26)30-14-8-10-18-16-32-24(28)38-18/h15-16H,1-14H2,(H2,27,31)(H2,28,32)(H3,25,29,33,35)(H3,26,30,34,36)
InChIKeyMLVBVDKCQYPOBL-UHFFFAOYSA-N
XLogP2.31
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 52.31
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]decanediamide?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide (CID 56954227) is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide.
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide is N/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCC(=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]decanediamide?
The InChIKey is MLVBVDKCQYPOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N10O2S2/c25-21(29-13-7-9-17-15-31-23(27)37-17)33-19(35)11-5-3-1-2-4-6-12-20(36)34-22(26)30-14-8-10-18-16-32-24(28)38-18/h15-16H,1-14H2,(H2,27,31)(H2,28,32)(H3,25,29,33,35)(H3,26,30,34,36).
What are the key properties of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide?
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide has a molecular weight of 564.79 g/mol, XLogP of 2.31, 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-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide is sourced from PubChem (CID 56954227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).