N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide

C20H28N2O2S — CID 122176139

IUPACN-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide
SMILESCC(C(=O)NC1CCCCC1)N1C(=O)CC(C)(C)Sc2ccccc21
InChIInChI=1S/C20H28N2O2S/c1-14(19(24)21-15-9-5-4-6-10-15)22-16-11-7-8-12-17(16)25-20(2,3)13-18(22)23/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,21,24)
InChIKeyNFLTZNPWHILRNC-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.13
Rot. Bonds3

About N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide

N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide (PubChem CID 122176139) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide
PubChem CID122176139
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC NameN-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide
SMILESCC(C(=O)NC1CCCCC1)N1C(=O)CC(C)(C)Sc2ccccc21
InChIInChI=1S/C20H28N2O2S/c1-14(19(24)21-15-9-5-4-6-10-15)22-16-11-7-8-12-17(16)25-20(2,3)13-18(22)23/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,21,24)
InChIKeyNFLTZNPWHILRNC-UHFFFAOYSA-N
XLogP4.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclopentyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886787
N-cyclopropyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide
CID 46260569
(2R)-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]propanamide
CID 95042448
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304488
(2S)-N-cyclopentyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide
CID 7091570
N-cyclohexyl-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878098
(2S)-N-cyclohexyl-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
CID 7610446
N-cyclohexyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carboxamide
CID 17448242
N-cyclopropyl-2,4-dimethyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 56686333
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
N-cycloheptyl-2-(3-methylindazol-1-yl)propanamide
CID 22509795
(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52500967

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide?
The IUPAC name of N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide (CID 122176139) is N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide.
What is the SMILES notation for N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide?
The canonical SMILES for N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide is CC(C(=O)NC1CCCCC1)N1C(=O)CC(C)(C)Sc2ccccc21.
What is the InChIKey of N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide?
The InChIKey is NFLTZNPWHILRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-14(19(24)21-15-9-5-4-6-10-15)22-16-11-7-8-12-17(16)25-20(2,3)13-18(22)23/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,21,24).
What are the key properties of N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide?
N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide has a molecular weight of 360.52 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanamide is sourced from PubChem (CID 122176139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).