(3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C18H26N2OS — CID 159707312

IUPAC(3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESN[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIInChI=1S/C18H26N2OS/c19-15-13-22-17-11-5-4-10-16(17)20(18(15)21)12-6-9-14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13,19H2/t15-/m0/s1
InChIKeyMYJNANYUNADKIG-HNNXBMFYSA-N
MW318.49 g/mol
LogP3.81
Rot. Bonds4

About (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 159707312) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID159707312
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name(3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESN[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIInChI=1S/C18H26N2OS/c19-15-13-22-17-11-5-4-10-16(17)20(18(15)21)12-6-9-14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13,19H2/t15-/m0/s1
InChIKeyMYJNANYUNADKIG-HNNXBMFYSA-N
XLogP3.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one 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

2-[(3S)-3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 66619284
ethyl 3-(3-amino-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoate
CID 139631501
[(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid
CID 57030547
2-[(3-aminocyclopentyl)methyl]-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzothiazin-3-one
CID 23555366
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
CID 58080970
CID 142801731
CID 142801731
ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate
CID 139775461
3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride
CID 158595380
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
5-methyl-3-[(methylidene-λ3-iodanyl)amino]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 143582525
2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47007006
5-[2-(dimethylamino)ethyl]-3-(4-methoxyphenoxy)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 11653633

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 159707312) is (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one is N[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O.
What is the InChIKey of (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is MYJNANYUNADKIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2OS/c19-15-13-22-17-11-5-4-10-16(17)20(18(15)21)12-6-9-14-7-2-1-3-8-14/h4-5,10-11,14-15H,1-3,6-9,12-13,19H2/t15-/m0/s1.
What are the key properties of (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
(3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 318.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-(3-cyclohexylpropyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 159707312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).