7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C20H27N3O3S — CID 97315689

IUPAC7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(C(=O)N3CCCC[C@H]3CN3CCOCC3)cc2N1
InChIInChI=1S/C20H27N3O3S/c24-19-6-12-27-18-5-4-15(13-17(18)21-19)20(25)23-7-2-1-3-16(23)14-22-8-10-26-11-9-22/h4-5,13,16H,1-3,6-12,14H2,(H,21,24)/t16-/m0/s1
InChIKeyAWCJGAAPZBYUGH-INIZCTEOSA-N
MW389.52 g/mol
LogP2.45
Rot. Bonds3

About 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 97315689) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID97315689
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(C(=O)N3CCCC[C@H]3CN3CCOCC3)cc2N1
InChIInChI=1S/C20H27N3O3S/c24-19-6-12-27-18-5-4-15(13-17(18)21-19)20(25)23-7-2-1-3-16(23)14-22-8-10-26-11-9-22/h4-5,13,16H,1-3,6-12,14H2,(H,21,24)/t16-/m0/s1
InChIKeyAWCJGAAPZBYUGH-INIZCTEOSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 30218780
[2-(morpholin-4-ylmethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 70717304
6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 61411079
(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 164638183
7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 39968210
7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 120570716
7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 94050970
(6-fluoroquinolin-3-yl)-[2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 166186679
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
(3,5-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 95348718
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120816929

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 97315689) is 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CCSc2ccc(C(=O)N3CCCC[C@H]3CN3CCOCC3)cc2N1.
What is the InChIKey of 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is AWCJGAAPZBYUGH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O3S/c24-19-6-12-27-18-5-4-15(13-17(18)21-19)20(25)23-7-2-1-3-16(23)14-22-8-10-26-11-9-22/h4-5,13,16H,1-3,6-12,14H2,(H,21,24)/t16-/m0/s1.
What are the key properties of 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 389.52 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 97315689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).