4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one

C13H25N3OS — CID 114181544

IUPAC4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCC(CCN)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C13H25N3OS/c1-2-4-11(6-7-14)5-3-8-15-9-12-10-18-13(17)16-12/h10-11,15H,2-9,14H2,1H3,(H,16,17)
InChIKeyVIZQWUIYZKHTKL-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.07
Rot. Bonds10

About 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one

4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181544) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID114181544
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCC(CCN)CCCNCc1csc(=O)[nH]1
InChIInChI=1S/C13H25N3OS/c1-2-4-11(6-7-14)5-3-8-15-9-12-10-18-13(17)16-12/h10-11,15H,2-9,14H2,1H3,(H,16,17)
InChIKeyVIZQWUIYZKHTKL-UHFFFAOYSA-N
XLogP2.07
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380059
4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381822
4-[[2-(2-aminoethoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381718
4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381770
N-butyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetamide
CID 106381106
2,2-dimethyl-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentanenitrile
CID 106381121
4-[[(2-amino-3-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381832
4-[(2-tert-butylsulfonylethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381142
4-[[3-(2,2,2-trifluoroethoxy)propylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380970
4-[(1-phenylbutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380017
N'-(7-methyloctyl)-3-propylhexane-1,6-diamine
CID 107815793
4-[[2-(cyclopropylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381713

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one (CID 114181544) is 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one is CCCC(CCN)CCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is VIZQWUIYZKHTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-2-4-11(6-7-14)5-3-8-15-9-12-10-18-13(17)16-12/h10-11,15H,2-9,14H2,1H3,(H,16,17).
What are the key properties of 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 271.43 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).