N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide

C21H28N2O2S — CID 121262727

IUPACN-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
SMILESCCCCC[C@H](NC(=O)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H28N2O2S/c1-2-3-5-13-17(22-20(25)15-10-6-4-7-11-15)19(24)21-23-16-12-8-9-14-18(16)26-21/h8-9,12,14-15,17H,2-7,10-11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyPATUXOVBIGYTOD-KRWDZBQOSA-N
MW372.53 g/mol
LogP5.12
Rot. Bonds8

About N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide (PubChem CID 121262727) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
PubChem CID121262727
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
SMILESCCCCC[C@H](NC(=O)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C21H28N2O2S/c1-2-3-5-13-17(22-20(25)15-10-6-4-7-11-15)19(24)21-23-16-12-8-9-14-18(16)26-21/h8-9,12,14-15,17H,2-7,10-11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyPATUXOVBIGYTOD-KRWDZBQOSA-N
XLogP5.12
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262767
N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 121262707
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
CID 145061321
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide
CID 121262730
(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154956702
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 174987965
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
CID 121280095
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-4-carbonylamino)-6-oxohexyl]carbamate
CID 121250310
[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
CID 121250154
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate
CID 121250165

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide (CID 121262727) is N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide is CCCCC[C@H](NC(=O)C1CCCCC1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide?
The InChIKey is PATUXOVBIGYTOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-2-3-5-13-17(22-20(25)15-10-6-4-7-11-15)19(24)21-23-16-12-8-9-14-18(16)26-21/h8-9,12,14-15,17H,2-7,10-11,13H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide has a molecular weight of 372.53 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 121262727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).