7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C15H20N2O3S2 — CID 20927696

IUPAC7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)C1
InChIInChI=1S/C15H20N2O3S2/c1-11-3-2-7-17(10-11)22(19,20)12-4-5-14-13(9-12)16-15(18)6-8-21-14/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,16,18)
InChIKeyIPAGUZMRBWOXDN-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.54
Rot. Bonds2

About 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20927696) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20927696
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)C1
InChIInChI=1S/C15H20N2O3S2/c1-11-3-2-7-17(10-11)22(19,20)12-4-5-14-13(9-12)16-15(18)6-8-21-14/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,16,18)
InChIKeyIPAGUZMRBWOXDN-UHFFFAOYSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927704
7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 46335628
7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121939
7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53122035
2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine
CID 82098784
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 42347051
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20927696) is 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)C1.
What is the InChIKey of 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is IPAGUZMRBWOXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-11-3-2-7-17(10-11)22(19,20)12-4-5-14-13(9-12)16-15(18)6-8-21-14/h4-5,9,11H,2-3,6-8,10H2,1H3,(H,16,18).
What are the key properties of 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 340.47 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20927696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).