2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride

C18H27ClN4O2S3 — CID 138402324

IUPAC2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride
SMILESCC(=O)NCCCCc1nc(-c2nc(/C([O-])=N/CCC[S+](C)C)cs2)cs1.Cl
InChIInChI=1S/C18H26N4O2S3.ClH/c1-13(23)19-8-5-4-7-16-21-15(12-25-16)18-22-14(11-26-18)17(24)20-9-6-10-27(2)3;/h11-12H,4-10H2,1-3H3,(H-,19,20,23,24);1H
InChIKeyQATMASLHCQEIDU-UHFFFAOYSA-N
MW463.09 g/mol
LogP2.52
Rot. Bonds11

About 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride

2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride (PubChem CID 138402324) has the molecular formula C18H27ClN4O2S3 and a molecular weight of 463.09 g/mol. Its IUPAC name is 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride
PubChem CID138402324
Molecular FormulaC18H27ClN4O2S3
Molecular Weight463.09 g/mol
Exact Mass462.10
IUPAC Name2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride
SMILESCC(=O)NCCCCc1nc(-c2nc(/C([O-])=N/CCC[S+](C)C)cs2)cs1.Cl
InChIInChI=1S/C18H26N4O2S3.ClH/c1-13(23)19-8-5-4-7-16-21-15(12-25-16)18-22-14(11-26-18)17(24)20-9-6-10-27(2)3;/h11-12H,4-10H2,1-3H3,(H-,19,20,23,24);1H
InChIKeyQATMASLHCQEIDU-UHFFFAOYSA-N
XLogP2.52
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.09
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
CID 159551092
3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
CID 10395327
ethane;N-[3-(4-formyl-1,3-thiazol-2-yl)propyl]acetamide
CID 144755315
3-[[2-[2-[2-[[2-[[(2R,3R,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
CID 10078911
2-(2-aminoethyl)-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1,3-thiazole-4-carboxamide
CID 120646096
2-[2-[2-(butanoylamino)ethyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide;2-butylguanidine;ethane
CID 156716364
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 1497759
N-(4-acetamidobutyl)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 110609845
N-[3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethylamino]propyl]acetamide
CID 82103538
N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethyl]butanamide
CID 123185864
tert-butyl N-[2-[4-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 24895318
N-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 110317508

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride?
The IUPAC name of 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride (CID 138402324) is 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride.
What is the SMILES notation for 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride?
The canonical SMILES for 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride is CC(=O)NCCCCc1nc(-c2nc(/C([O-])=N/CCC[S+](C)C)cs2)cs1.Cl.
What is the InChIKey of 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride?
The InChIKey is QATMASLHCQEIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S3.ClH/c1-13(23)19-8-5-4-7-16-21-15(12-25-16)18-22-14(11-26-18)17(24)20-9-6-10-27(2)3;/h11-12H,4-10H2,1-3H3,(H-,19,20,23,24);1H.
What are the key properties of 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride?
2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride has a molecular weight of 463.09 g/mol, XLogP of 2.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidobutyl)-1,3-thiazol-4-yl]-N-(3-dimethylsulfoniopropyl)-1,3-thiazole-4-carboximidate;hydrochloride is sourced from PubChem (CID 138402324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).