N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride

C18H29Cl2N3OS — CID 119626489

IUPACN-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC(C)(C)N.Cl.Cl
InChIInChI=1S/C18H27N3OS.2ClH/c1-5-18(6-2,16(22)20-12-17(3,4)19)11-15-21-13-9-7-8-10-14(13)23-15;;/h7-10H,5-6,11-12,19H2,1-4H3,(H,20,22);2*1H
InChIKeyORMGBVVMBPPJGT-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.34
Rot. Bonds7

About N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride

N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride (PubChem CID 119626489) has the molecular formula C18H29Cl2N3OS and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
PubChem CID119626489
Molecular FormulaC18H29Cl2N3OS
Molecular Weight406.42 g/mol
Exact Mass405.14
IUPAC NameN-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC(C)(C)N.Cl.Cl
InChIInChI=1S/C18H27N3OS.2ClH/c1-5-18(6-2,16(22)20-12-17(3,4)19)11-15-21-13-9-7-8-10-14(13)23-15;;/h7-10H,5-6,11-12,19H2,1-4H3,(H,20,22);2*1H
InChIKeyORMGBVVMBPPJGT-UHFFFAOYSA-N
XLogP4.34
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[2-(methylamino)propyl]butanamide
CID 120827419
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
CID 120948578
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111539750
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[[3-(methanesulfonamido)phenyl]methyl]butanamide
CID 46438485
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 119692188
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate
CID 55646565

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride?
The IUPAC name of N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride (CID 119626489) is N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride?
The canonical SMILES for N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride is CCC(CC)(Cc1nc2ccccc2s1)C(=O)NCC(C)(C)N.Cl.Cl.
What is the InChIKey of N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride?
The InChIKey is ORMGBVVMBPPJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS.2ClH/c1-5-18(6-2,16(22)20-12-17(3,4)19)11-15-21-13-9-7-8-10-14(13)23-15;;/h7-10H,5-6,11-12,19H2,1-4H3,(H,20,22);2*1H.
What are the key properties of N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride?
N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride has a molecular weight of 406.42 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride is sourced from PubChem (CID 119626489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).