3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

C26H32N2O4S — CID 46931254

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccc4c(c3)OCO4)CC1)CCS2
InChIInChI=1S/C26H32N2O4S/c1-30-22-3-5-25-21(16-22)17-28(12-13-33-25)26(29)8-11-27-9-6-19(7-10-27)14-20-2-4-23-24(15-20)32-18-31-23/h2-5,15-16,19H,6-14,17-18H2,1H3
InChIKeyCLVDFQREUBVSJO-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.20
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one (PubChem CID 46931254) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
PubChem CID46931254
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccc4c(c3)OCO4)CC1)CCS2
InChIInChI=1S/C26H32N2O4S/c1-30-22-3-5-25-21(16-22)17-28(12-13-33-25)26(29)8-11-27-9-6-19(7-10-27)14-20-2-4-23-24(15-20)32-18-31-23/h2-5,15-16,19H,6-14,17-18H2,1H3
InChIKeyCLVDFQREUBVSJO-UHFFFAOYSA-N
XLogP4.20
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170404166
3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
CID 142958704
3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
CID 25222075
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 89079856
N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride
CID 139811935
N-carbamoyl-3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propanamide
CID 47091691
N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
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1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 31374630

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one (CID 46931254) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one is COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccc4c(c3)OCO4)CC1)CCS2.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The InChIKey is CLVDFQREUBVSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-30-22-3-5-25-21(16-22)17-28(12-13-33-25)26(29)8-11-27-9-6-19(7-10-27)14-20-2-4-23-24(15-20)32-18-31-23/h2-5,15-16,19H,6-14,17-18H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one has a molecular weight of 468.62 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one is sourced from PubChem (CID 46931254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).