1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

C32H41N3O3S — CID 133071322

IUPAC1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
SMILESCN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CCCc1nc3ccccc3s1)CC2
InChIInChI=1S/C32H41N3O3S/c1-34-24-32(18-7-6-11-25-10-2-4-13-27(25)38-23-9-17-30(34)36)19-21-35(22-20-32)31(37)16-8-15-29-33-26-12-3-5-14-28(26)39-29/h2-5,10,12-14H,6-9,11,15-24H2,1H3
InChIKeyABQNOSWXQWCPBL-UHFFFAOYSA-N
MW547.77 g/mol
LogP6.27
Rot. Bonds4

About 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one

1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (PubChem CID 133071322) has the molecular formula C32H41N3O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
PubChem CID133071322
Molecular FormulaC32H41N3O3S
Molecular Weight547.77 g/mol
Exact Mass547.29
IUPAC Name1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one
SMILESCN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CCCc1nc3ccccc3s1)CC2
InChIInChI=1S/C32H41N3O3S/c1-34-24-32(18-7-6-11-25-10-2-4-13-27(25)38-23-9-17-30(34)36)19-21-35(22-20-32)31(37)16-8-15-29-33-26-12-3-5-14-28(26)39-29/h2-5,10,12-14H,6-9,11,15-24H2,1H3
InChIKeyABQNOSWXQWCPBL-UHFFFAOYSA-N
XLogP6.27
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The IUPAC name of 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one (CID 133071322) is 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The canonical SMILES for 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CCCc1nc3ccccc3s1)CC2.
What is the InChIKey of 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
The InChIKey is ABQNOSWXQWCPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3S/c1-34-24-32(18-7-6-11-25-10-2-4-13-27(25)38-23-9-17-30(34)36)19-21-35(22-20-32)31(37)16-8-15-29-33-26-12-3-5-14-28(26)39-29/h2-5,10,12-14H,6-9,11,15-24H2,1H3.
What are the key properties of 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one?
1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one has a molecular weight of 547.77 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(1,3-benzothiazol-2-yl)butanoyl]-7-methylspiro[2-oxa-7-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-9,4'-piperidine]-6-one is sourced from PubChem (CID 133071322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).