N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C15H31N3O3S — CID 11580800

IUPACN-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCC(C)CCN1C(C(=O)NCCCCCCN)CCS1(=O)=O
InChIInChI=1S/C15H31N3O3S/c1-13(2)7-11-18-14(8-12-22(18,20)21)15(19)17-10-6-4-3-5-9-16/h13-14H,3-12,16H2,1-2H3,(H,17,19)
InChIKeySOZITNVOHJKBDL-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.07
Rot. Bonds10

About N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 11580800) has the molecular formula C15H31N3O3S and a molecular weight of 333.50 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID11580800
Molecular FormulaC15H31N3O3S
Molecular Weight333.50 g/mol
Exact Mass333.21
IUPAC NameN-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCC(C)CCN1C(C(=O)NCCCCCCN)CCS1(=O)=O
InChIInChI=1S/C15H31N3O3S/c1-13(2)7-11-18-14(8-12-22(18,20)21)15(19)17-10-6-4-3-5-9-16/h13-14H,3-12,16H2,1-2H3,(H,17,19)
InChIKeySOZITNVOHJKBDL-UHFFFAOYSA-N
XLogP1.07
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 11580800) is N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is CC(C)CCN1C(C(=O)NCCCCCCN)CCS1(=O)=O.
What is the InChIKey of N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is SOZITNVOHJKBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3S/c1-13(2)7-11-18-14(8-12-22(18,20)21)15(19)17-10-6-4-3-5-9-16/h13-14H,3-12,16H2,1-2H3,(H,17,19).
What are the key properties of N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 333.50 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-2-(3-methylbutyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 11580800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).