(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride

C17H26Cl2N4OS — CID 119839224

IUPAC(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc2nc(N3CCCC3)sc2c1.Cl.Cl
InChIInChI=1S/C17H24N4OS.2ClH/c1-11(2)9-13(18)16(22)19-12-5-6-14-15(10-12)23-17(20-14)21-7-3-4-8-21;;/h5-6,10-11,13H,3-4,7-9,18H2,1-2H3,(H,19,22);2*1H/t13-;;/m0../s1
InChIKeyCNEJCWZWVOMVOD-GXKRWWSZSA-N
MW405.40 g/mol
LogP4.05
Rot. Bonds5

About (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride

(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride (PubChem CID 119839224) has the molecular formula C17H26Cl2N4OS and a molecular weight of 405.40 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride
PubChem CID119839224
Molecular FormulaC17H26Cl2N4OS
Molecular Weight405.40 g/mol
Exact Mass404.12
IUPAC Name(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc2nc(N3CCCC3)sc2c1.Cl.Cl
InChIInChI=1S/C17H24N4OS.2ClH/c1-11(2)9-13(18)16(22)19-12-5-6-14-15(10-12)23-17(20-14)21-7-3-4-8-21;;/h5-6,10-11,13H,3-4,7-9,18H2,1-2H3,(H,19,22);2*1H/t13-;;/m0../s1
InChIKeyCNEJCWZWVOMVOD-GXKRWWSZSA-N
XLogP4.05
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 119839191
2-amino-2-(oxan-4-yl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 120797488
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
(2R)-2-(carbamoylamino)-3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 34186868
1-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 119839211
N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]butan-2-yl]benzamide
CID 24613109
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
CID 119829323
N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide;dihydrochloride
CID 119839152
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
(2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride
CID 119776951
2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 42013873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride (CID 119839224) is (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)Nc1ccc2nc(N3CCCC3)sc2c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride?
The InChIKey is CNEJCWZWVOMVOD-GXKRWWSZSA-N. The full InChI is InChI=1S/C17H24N4OS.2ClH/c1-11(2)9-13(18)16(22)19-12-5-6-14-15(10-12)23-17(20-14)21-7-3-4-8-21;;/h5-6,10-11,13H,3-4,7-9,18H2,1-2H3,(H,19,22);2*1H/t13-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride?
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride has a molecular weight of 405.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride is sourced from PubChem (CID 119839224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).