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'}

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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).