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

C22H30N2O3S — CID 121262730

IUPACN-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide
SMILESCCCCC[C@H](NC(=O)C1(OC)CCCCC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H30N2O3S/c1-3-4-6-12-17(24-21(26)22(27-2)14-9-5-10-15-22)19(25)20-23-16-11-7-8-13-18(16)28-20/h7-8,11,13,17H,3-6,9-10,12,14-15H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyFKGLUKQDIZATDY-KRWDZBQOSA-N
MW402.56 g/mol
LogP4.89
Rot. Bonds9

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

N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 121262730) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide
PubChem CID121262730
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide
SMILESCCCCC[C@H](NC(=O)C1(OC)CCCCC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H30N2O3S/c1-3-4-6-12-17(24-21(26)22(27-2)14-9-5-10-15-22)19(25)20-23-16-11-7-8-13-18(16)28-20/h7-8,11,13,17H,3-6,9-10,12,14-15H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyFKGLUKQDIZATDY-KRWDZBQOSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-methoxycyclohexane-1-carboxamide 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

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 121250185
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 121262707
(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262767
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide
CID 158252985
2-(1,3-benzothiazol-2-yl)-1-(1-methoxycyclopentyl)ethanone
CID 104610095
(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
CID 121280095
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 22888610
(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
CID 129140386
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide (CID 121262730) is N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide is CCCCC[C@H](NC(=O)C1(OC)CCCCC1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is FKGLUKQDIZATDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-3-4-6-12-17(24-21(26)22(27-2)14-9-5-10-15-22)19(25)20-23-16-11-7-8-13-18(16)28-20/h7-8,11,13,17H,3-6,9-10,12,14-15H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide?
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 121262730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).