5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C18H22N2O4S — CID 3237556

IUPAC5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C(CN1C(=O)CCSc2ccccc21)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H22N2O4S/c21-16-5-12-25-15-4-2-1-3-14(15)20(16)13-17(22)19-8-6-18(7-9-19)23-10-11-24-18/h1-4H,5-13H2
InChIKeyYXRZXMZGECIKMV-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.88
Rot. Bonds2

About 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 3237556) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID3237556
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C(CN1C(=O)CCSc2ccccc21)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H22N2O4S/c21-16-5-12-25-15-4-2-1-3-14(15)20(16)13-17(22)19-8-6-18(7-9-19)23-10-11-24-18/h1-4H,5-13H2
InChIKeyYXRZXMZGECIKMV-UHFFFAOYSA-N
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 3237556) is 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one is O=C(CN1C(=O)CCSc2ccccc21)N1CCC2(CC1)OCCO2.
What is the InChIKey of 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is YXRZXMZGECIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-16-5-12-25-15-4-2-1-3-14(15)20(16)13-17(22)19-8-6-18(7-9-19)23-10-11-24-18/h1-4H,5-13H2.
What are the key properties of 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 362.45 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 3237556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).