4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one

C14H19N3OS — CID 106381770

IUPAC4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(CCNCc1csc(=O)[nH]1)c1ccc(N)cc1
InChIInChI=1S/C14H19N3OS/c1-10(11-2-4-12(15)5-3-11)6-7-16-8-13-9-19-14(18)17-13/h2-5,9-10,16H,6-8,15H2,1H3,(H,17,18)
InChIKeyRJWCKWJBKVUJRS-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.30
Rot. Bonds6

About 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one

4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381770) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381770
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(CCNCc1csc(=O)[nH]1)c1ccc(N)cc1
InChIInChI=1S/C14H19N3OS/c1-10(11-2-4-12(15)5-3-11)6-7-16-8-13-9-19-14(18)17-13/h2-5,9-10,16H,6-8,15H2,1H3,(H,17,18)
InChIKeyRJWCKWJBKVUJRS-UHFFFAOYSA-N
XLogP2.30
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-amino-4-methylpentyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381822
4-[(2-methylpentylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380059
2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid
CID 106382338
4-[[4-(2-aminoethyl)heptylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181544
4-[[2-(2-aminoethoxy)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381718
4-[(2-tert-butylsulfonylethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381142
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
N-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 106380942
4-[[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380821
4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380238
4-[[[(2S)-2,3-dihydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380922
(2S)-2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381235

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one (CID 106381770) is 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one is CC(CCNCc1csc(=O)[nH]1)c1ccc(N)cc1.
What is the InChIKey of 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is RJWCKWJBKVUJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10(11-2-4-12(15)5-3-11)6-7-16-8-13-9-19-14(18)17-13/h2-5,9-10,16H,6-8,15H2,1H3,(H,17,18).
What are the key properties of 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 277.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-aminophenyl)butylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).