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

C18H24N2O4S2 — CID 53121939

IUPAC7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)CC1
InChIInChI=1S/C18H24N2O4S2/c1-13-4-8-20(9-5-13)18(22)7-11-26(23,24)14-2-3-16-15(12-14)19-17(21)6-10-25-16/h2-3,12-13H,4-11H2,1H3,(H,19,21)
InChIKeyNURPQTBGXUZROT-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.54
Rot. Bonds4

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

7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 53121939) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID53121939
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)CC1
InChIInChI=1S/C18H24N2O4S2/c1-13-4-8-20(9-5-13)18(22)7-11-26(23,24)14-2-3-16-15(12-14)19-17(21)6-10-25-16/h2-3,12-13H,4-11H2,1H3,(H,19,21)
InChIKeyNURPQTBGXUZROT-UHFFFAOYSA-N
XLogP2.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121941
7-[4-(4-methylpiperidin-1-yl)-4-oxobutan-2-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53122035
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122003
(2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 95090292
7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927696
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121983
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-[(4R)-4-methylazepan-1-yl]propan-1-one
CID 95248236
2-ethyl-6-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 20902969
N-[(3-methoxyphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121967
N-(5-chloro-2-methoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121975

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 53121939) is 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)CC1.
What is the InChIKey of 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is NURPQTBGXUZROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-13-4-8-20(9-5-13)18(22)7-11-26(23,24)14-2-3-16-15(12-14)19-17(21)6-10-25-16/h2-3,12-13H,4-11H2,1H3,(H,19,21).
What are the key properties of 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 396.53 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 53121939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).