(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide

C25H32N4O3S — CID 135975865

IUPAC(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(NC2CCCCC2)cc1
InChIInChI=1S/C25H32N4O3S/c1-3-17(2)23(28-24-21-11-7-8-12-22(21)33(31,32)29-24)25(30)27-20-15-13-19(14-16-20)26-18-9-5-4-6-10-18/h7-8,11-18,23,26H,3-6,9-10H2,1-2H3,(H,27,30)(H,28,29)/t17-,23-/m0/s1
InChIKeyMLSZODNTHLLMOZ-SBUREZEXSA-N
MW468.62 g/mol
LogP4.52
Rot. Bonds7

About (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide

(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide (PubChem CID 135975865) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
PubChem CID135975865
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(NC2CCCCC2)cc1
InChIInChI=1S/C25H32N4O3S/c1-3-17(2)23(28-24-21-11-7-8-12-22(21)33(31,32)29-24)25(30)27-20-15-13-19(14-16-20)26-18-9-5-4-6-10-18/h7-8,11-18,23,26H,3-6,9-10H2,1-2H3,(H,27,30)(H,28,29)/t17-,23-/m0/s1
InChIKeyMLSZODNTHLLMOZ-SBUREZEXSA-N
XLogP4.52
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide
CID 135795961
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 135957759
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(3-propan-2-ylphenyl)pentanamide
CID 135857952
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
CID 135711275
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135798303
[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757071
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide (CID 135975865) is (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(NC2CCCCC2)cc1.
What is the InChIKey of (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide?
The InChIKey is MLSZODNTHLLMOZ-SBUREZEXSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-3-17(2)23(28-24-21-11-7-8-12-22(21)33(31,32)29-24)25(30)27-20-15-13-19(14-16-20)26-18-9-5-4-6-10-18/h7-8,11-18,23,26H,3-6,9-10H2,1-2H3,(H,27,30)(H,28,29)/t17-,23-/m0/s1.
What are the key properties of (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide?
(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide has a molecular weight of 468.62 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide is sourced from PubChem (CID 135975865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).