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

C19H28N4O3S — CID 137122528

IUPACN-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
SMILESNCC(NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C1CCCCC1
InChIInChI=1S/C19H28N4O3S/c20-13-16(14-7-2-1-3-8-14)22-18(24)11-6-12-21-19-15-9-4-5-10-17(15)27(25,26)23-19/h4-5,9-10,14,16H,1-3,6-8,11-13,20H2,(H,21,23)(H,22,24)
InChIKeyROWIIUACFBYGJG-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.53
Rot. Bonds7

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

N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (PubChem CID 137122528) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
PubChem CID137122528
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
SMILESNCC(NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C1CCCCC1
InChIInChI=1S/C19H28N4O3S/c20-13-16(14-7-2-1-3-8-14)22-18(24)11-6-12-21-19-15-9-4-5-10-17(15)27(25,26)23-19/h4-5,9-10,14,16H,1-3,6-8,11-13,20H2,(H,21,23)(H,22,24)
InChIKeyROWIIUACFBYGJG-UHFFFAOYSA-N
XLogP1.53
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.53
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'}

Analyze N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide with MolForge

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Related Compounds

N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
(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-propan-2-ylpropanamide
CID 135728938
2-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanamine
CID 136993672
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide
CID 137159318
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135729820
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137150976
N-[3-(aminomethyl)pentan-3-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137095616
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(piperidin-3-ylmethyl)hexanamide
CID 137107082
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide
CID 137081444

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (CID 137122528) is N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is NCC(NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The InChIKey is ROWIIUACFBYGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c20-13-16(14-7-2-1-3-8-14)22-18(24)11-6-12-21-19-15-9-4-5-10-17(15)27(25,26)23-19/h4-5,9-10,14,16H,1-3,6-8,11-13,20H2,(H,21,23)(H,22,24).
What are the key properties of N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide has a molecular weight of 392.53 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is sourced from PubChem (CID 137122528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).