7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C16H20N2O3S — CID 94050970

IUPAC7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)NC(=O)CCS3)[C@H](C)CO1
InChIInChI=1S/C16H20N2O3S/c1-10-9-21-11(2)8-18(10)16(20)12-3-4-14-13(7-12)17-15(19)5-6-22-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,17,19)/t10-,11-/m1/s1
InChIKeyBHZCSEXKWKQHNK-GHMZBOCLSA-N
MW320.41 g/mol
LogP2.37
Rot. Bonds1

About 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 94050970) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID94050970
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)NC(=O)CCS3)[C@H](C)CO1
InChIInChI=1S/C16H20N2O3S/c1-10-9-21-11(2)8-18(10)16(20)12-3-4-14-13(7-12)17-15(19)5-6-22-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,17,19)/t10-,11-/m1/s1
InChIKeyBHZCSEXKWKQHNK-GHMZBOCLSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 120570716
7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 30218780
(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950397
ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
CID 51116719
7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97315689
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120816929
(3-bromophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420926
(2,5-dimethylmorpholin-4-yl)-(3-iodophenyl)methanone
CID 47163087
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
3H-benzimidazol-5-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420928
7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 39968210

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 94050970) is 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is C[C@@H]1CN(C(=O)c2ccc3c(c2)NC(=O)CCS3)[C@H](C)CO1.
What is the InChIKey of 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is BHZCSEXKWKQHNK-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10-9-21-11(2)8-18(10)16(20)12-3-4-14-13(7-12)17-15(19)5-6-22-14/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,17,19)/t10-,11-/m1/s1.
What are the key properties of 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 320.41 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 94050970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).