N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide

C17H26N4O3S — CID 137122504

IUPACN-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
SMILESCC(C)CC(CN)NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H26N4O3S/c1-12(2)10-13(11-18)20-16(22)8-5-9-19-17-14-6-3-4-7-15(14)25(23,24)21-17/h3-4,6-7,12-13H,5,8-11,18H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyMCNYTSUFAFBTAE-UHFFFAOYSA-N
MW366.49 g/mol
LogP0.99
Rot. Bonds8

About N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide

N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (PubChem CID 137122504) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
PubChem CID137122504
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
SMILESCC(C)CC(CN)NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H26N4O3S/c1-12(2)10-13(11-18)20-16(22)8-5-9-19-17-14-6-3-4-7-15(14)25(23,24)21-17/h3-4,6-7,12-13H,5,8-11,18H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyMCNYTSUFAFBTAE-UHFFFAOYSA-N
XLogP0.99
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122528
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135996753
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135883723
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
CID 137050012

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (CID 137122504) is N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is CC(C)CC(CN)NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The InChIKey is MCNYTSUFAFBTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-12(2)10-13(11-18)20-16(22)8-5-9-19-17-14-6-3-4-7-15(14)25(23,24)21-17/h3-4,6-7,12-13H,5,8-11,18H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide has a molecular weight of 366.49 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is sourced from PubChem (CID 137122504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).