N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide

C20H29N3O3S — CID 136933022

IUPACN-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide
SMILESCC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C20H29N3O3S/c1-14(2)13-17(20(24)23(3)15-9-5-4-6-10-15)21-19-16-11-7-8-12-18(16)27(25,26)22-19/h7-8,11-12,14-15,17H,4-6,9-10,13H2,1-3H3,(H,21,22)
InChIKeyNHWWYYKNAFRYSS-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.93
Rot. Bonds5

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

N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide (PubChem CID 136933022) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide
PubChem CID136933022
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide
SMILESCC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C20H29N3O3S/c1-14(2)13-17(20(24)23(3)15-9-5-4-6-10-15)21-19-16-11-7-8-12-18(16)27(25,26)22-19/h7-8,11-12,14-15,17H,4-6,9-10,13H2,1-3H3,(H,21,22)
InChIKeyNHWWYYKNAFRYSS-UHFFFAOYSA-N
XLogP2.93
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
CID 137098157
N-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide
CID 136933026
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
2-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanamine
CID 136993672
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride
CID 137127028
(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135975865
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 137163145
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 136995324
(2-amino-2-oxoethyl) (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135597948

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide?
The IUPAC name of N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide (CID 136933022) is N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide.
What is the SMILES notation for N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide?
The canonical SMILES for N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide is CC(C)CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide?
The InChIKey is NHWWYYKNAFRYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-14(2)13-17(20(24)23(3)15-9-5-4-6-10-15)21-19-16-11-7-8-12-18(16)27(25,26)22-19/h7-8,11-12,14-15,17H,4-6,9-10,13H2,1-3H3,(H,21,22).
What are the key properties of N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide?
N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide has a molecular weight of 391.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 136933022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).