N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride

C17H25ClN4O3S — CID 119615874

IUPACN-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
SMILESCN(CCCC(=O)NC(CN)C1CC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-21(10-4-7-16(22)19-14(11-18)12-8-9-12)17-13-5-2-3-6-15(13)25(23,24)20-17;/h2-3,5-6,12,14H,4,7-11,18H2,1H3,(H,19,22);1H
InChIKeyYNEJBSUTDOVFLC-UHFFFAOYSA-N
MW400.93 g/mol
LogP1.12
Rot. Bonds7

About N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride

N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride (PubChem CID 119615874) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
PubChem CID119615874
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC NameN-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride
SMILESCN(CCCC(=O)NC(CN)C1CC1)C1=NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-21(10-4-7-16(22)19-14(11-18)12-8-9-12)17-13-5-2-3-6-15(13)25(23,24)20-17;/h2-3,5-6,12,14H,4,7-11,18H2,1H3,(H,19,22);1H
InChIKeyYNEJBSUTDOVFLC-UHFFFAOYSA-N
XLogP1.12
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride with MolForge

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 119589548
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanoylamino]-3-methylbutanoic acid
CID 119369208
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119552915
1-(3-aminopiperidin-1-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butan-1-one
CID 119380028
N-(1-amino-4-methylpentan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide;hydrochloride
CID 119586031
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119397367
1-[4-(aminomethyl)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone;hydrochloride
CID 119423077
N-(1-aminopropan-2-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-methylacetamide;hydrochloride
CID 119582023
N-(2-amino-1-cyclopropylethyl)-4-phenylbutanamide
CID 65189008
N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122528
[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519753
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 51204816

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride (CID 119615874) is N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride is CN(CCCC(=O)NC(CN)C1CC1)C1=NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride?
The InChIKey is YNEJBSUTDOVFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-21(10-4-7-16(22)19-14(11-18)12-8-9-12)17-13-5-2-3-6-15(13)25(23,24)20-17;/h2-3,5-6,12,14H,4,7-11,18H2,1H3,(H,19,22);1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride?
N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]butanamide;hydrochloride is sourced from PubChem (CID 119615874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).