N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide

C23H35N3O4S — CID 3239303

IUPACN-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESCN(CCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21)C1CCCCC1
InChIInChI=1S/C23H35N3O4S/c1-23(2)16-22(28)26(19-12-7-8-13-20(19)31(23,29)30)17-21(27)24-14-9-15-25(3)18-10-5-4-6-11-18/h7-8,12-13,18H,4-6,9-11,14-17H2,1-3H3,(H,24,27)
InChIKeyRWXATBCKNKYLLT-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.75
Rot. Bonds7

About N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide

N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide (PubChem CID 3239303) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
PubChem CID3239303
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESCN(CCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21)C1CCCCC1
InChIInChI=1S/C23H35N3O4S/c1-23(2)16-22(28)26(19-12-7-8-13-20(19)31(23,29)30)17-21(27)24-14-9-15-25(3)18-10-5-4-6-11-18/h7-8,12-13,18H,4-6,9-11,14-17H2,1-3H3,(H,24,27)
InChIKeyRWXATBCKNKYLLT-UHFFFAOYSA-N
XLogP2.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N~2~-cyclohexyl-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 2202359
(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
CID 11071067
N-benzyl-2-(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239475
ethyl 4-[(2,2-dimethyl-1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]piperazine-1-carboxylate
CID 3244889
N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5308102
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 5308107
ethyl 4-{[(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]amino}piperidine-1-carboxylate
CID 5308262
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 5308982
N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5309871
2-(1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)-N-(4-ethylphenyl)acetamide
CID 20890322
N-(4-ethylphenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890355
N-(3-chlorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890360

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide (CID 3239303) is N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide is CN(CCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21)C1CCCCC1.
What is the InChIKey of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is RWXATBCKNKYLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-23(2)16-22(28)26(19-12-7-8-13-20(19)31(23,29)30)17-21(27)24-14-9-15-25(3)18-10-5-4-6-11-18/h7-8,12-13,18H,4-6,9-11,14-17H2,1-3H3,(H,24,27).
What are the key properties of N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 449.62 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclohexyl(methyl)amino]propyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 3239303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).