2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one

C20H29N3O4S — CID 3235973

IUPAC2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one
SMILESCCCN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H29N3O4S/c1-4-9-21-10-12-22(13-11-21)19(25)15-23-16-7-5-6-8-17(16)28(26,27)20(2,3)14-18(23)24/h5-8H,4,9-15H2,1-3H3
InChIKeyFFXNSTQNZQNRTC-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.53
Rot. Bonds4

About 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one

2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one (PubChem CID 3235973) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one
PubChem CID3235973
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one
SMILESCCCN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H29N3O4S/c1-4-9-21-10-12-22(13-11-21)19(25)15-23-16-7-5-6-8-17(16)28(26,27)20(2,3)14-18(23)24/h5-8H,4,9-15H2,1-3H3
InChIKeyFFXNSTQNZQNRTC-UHFFFAOYSA-N
XLogP1.53
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 46260574
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20882777
1-(aziridin-1-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 89072510
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 50758126
3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45214420
1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethyl-3H-quinolin-2-one
CID 97458315
N,N-diethyl-3-oxo-4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazine-6-sulfonamide
CID 20861521
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17406638
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
5-methyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyridazino[4,5-b]indol-4-one
CID 20891834
(3S)-1-methyl-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 95096800

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one?
The IUPAC name of 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one (CID 3235973) is 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one.
What is the SMILES notation for 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one?
The canonical SMILES for 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one is CCCN1CCN(C(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one?
The InChIKey is FFXNSTQNZQNRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-4-9-21-10-12-22(13-11-21)19(25)15-23-16-7-5-6-8-17(16)28(26,27)20(2,3)14-18(23)24/h5-8H,4,9-15H2,1-3H3.
What are the key properties of 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one?
2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one has a molecular weight of 407.54 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,1-dioxo-5-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-3H-1lambda6,5-benzothiazepin-4-one is sourced from PubChem (CID 3235973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).