N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride

C13H25Cl2N3OS — CID 119878856

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NCc1nc(C(C)(C)C)cs1.Cl.Cl
InChIInChI=1S/C13H23N3OS.2ClH/c1-13(2,3)10-9-18-12(16-10)8-15-11(17)6-5-7-14-4;;/h9,14H,5-8H2,1-4H3,(H,15,17);2*1H
InChIKeyGLDKTVMFLYXTNM-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.90
Rot. Bonds6

About N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119878856) has the molecular formula C13H25Cl2N3OS and a molecular weight of 342.34 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119878856
Molecular FormulaC13H25Cl2N3OS
Molecular Weight342.34 g/mol
Exact Mass341.11
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NCc1nc(C(C)(C)C)cs1.Cl.Cl
InChIInChI=1S/C13H23N3OS.2ClH/c1-13(2,3)10-9-18-12(16-10)8-15-11(17)6-5-7-14-4;;/h9,14H,5-8H2,1-4H3,(H,15,17);2*1H
InChIKeyGLDKTVMFLYXTNM-UHFFFAOYSA-N
XLogP2.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.90
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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Related Compounds

4-amino-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanamide
CID 119878910
4-(methylamino)-N-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanamide
CID 119897377
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(methylamino)butanamide
CID 119882244
N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride
CID 119900108
N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide
CID 119900109
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111104396
3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanamide
CID 118766173
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 111104399
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 126792438
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119878891
4-(methylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]butanamide;hydrochloride
CID 119726944
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 110739073

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride (CID 119878856) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)NCc1nc(C(C)(C)C)cs1.Cl.Cl.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is GLDKTVMFLYXTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS.2ClH/c1-13(2,3)10-9-18-12(16-10)8-15-11(17)6-5-7-14-4;;/h9,14H,5-8H2,1-4H3,(H,15,17);2*1H.
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 342.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119878856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).