7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C16H21N3O2S — CID 120570716

IUPAC7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1NCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1C
InChIInChI=1S/C16H21N3O2S/c1-10-11(2)19(7-6-17-10)16(21)12-3-4-14-13(9-12)18-15(20)5-8-22-14/h3-4,9-11,17H,5-8H2,1-2H3,(H,18,20)
InChIKeyRFAMHJHAPTYNAR-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.94
Rot. Bonds1

About 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 120570716) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID120570716
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1NCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1C
InChIInChI=1S/C16H21N3O2S/c1-10-11(2)19(7-6-17-10)16(21)12-3-4-14-13(9-12)18-15(20)5-8-22-14/h3-4,9-11,17H,5-8H2,1-2H3,(H,18,20)
InChIKeyRFAMHJHAPTYNAR-UHFFFAOYSA-N
XLogP1.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
7-[(2R,5R)-2,5-dimethylmorpholine-4-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 94050970
7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 30218780
1-benzothiophen-5-yl-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571458
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120816929
7-(7-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 75463366
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 39968210
7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97315689
(3S,4S)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950397

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 120570716) is 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1NCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1C.
What is the InChIKey of 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is RFAMHJHAPTYNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-11(2)19(7-6-17-10)16(21)12-3-4-14-13(9-12)18-15(20)5-8-22-14/h3-4,9-11,17H,5-8H2,1-2H3,(H,18,20).
What are the key properties of 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 319.43 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 120570716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).