2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

C19H28N6OS — CID 135350701

IUPAC2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCCC(C)C(CN=[N+]=[N-])NC(=O)C(N)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C19H28N6OS/c1-5-12(4)16(10-22-25-21)24-19(26)14(20)9-18-23-15-7-6-13(11(2)3)8-17(15)27-18/h6-8,11-12,14,16H,5,9-10,20H2,1-4H3,(H,24,26)
InChIKeyXXXXCMHYFYUHNO-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.13
Rot. Bonds9

About 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 135350701) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID135350701
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Name2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCCC(C)C(CN=[N+]=[N-])NC(=O)C(N)Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C19H28N6OS/c1-5-12(4)16(10-22-25-21)24-19(26)14(20)9-18-23-15-7-6-13(11(2)3)8-17(15)27-18/h6-8,11-12,14,16H,5,9-10,20H2,1-4H3,(H,24,26)
InChIKeyXXXXCMHYFYUHNO-UHFFFAOYSA-N
XLogP4.13
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135347858
2-acetamido-N-(1-amino-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135350796
(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135347933
(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 159755020
(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142455045
(2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
CID 159749847
(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 148995529
N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide
CID 171991119
3,4,5-triethoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235435
(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide
CID 158261618
1-[[2-(2-methylpropyl)-1,3-benzothiazol-6-yl]oxy]butan-2-amine
CID 82189930
3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide
CID 167016793

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 135350701) is 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is CCC(C)C(CN=[N+]=[N-])NC(=O)C(N)Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is XXXXCMHYFYUHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-5-12(4)16(10-22-25-21)24-19(26)14(20)9-18-23-15-7-6-13(11(2)3)8-17(15)27-18/h6-8,11-12,14,16H,5,9-10,20H2,1-4H3,(H,24,26).
What are the key properties of 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 388.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 135350701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).