8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one

C22H22N4O3S — CID 155267707

IUPAC8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one
SMILESO=C(c1ccc(-c2ccc3scnc3c2)cc1)N1CCNC(=O)C2(COC2)NCC1
InChIInChI=1S/C22H22N4O3S/c27-20(26-9-7-23-21(28)22(12-29-13-22)25-8-10-26)16-3-1-15(2-4-16)17-5-6-19-18(11-17)24-14-30-19/h1-6,11,14,25H,7-10,12-13H2,(H,23,28)
InChIKeyWXNZZCUDARHVRR-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.89
Rot. Bonds2

About 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one

8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one (PubChem CID 155267707) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one.

Molecular Properties

Compound Name8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one
PubChem CID155267707
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one
SMILESO=C(c1ccc(-c2ccc3scnc3c2)cc1)N1CCNC(=O)C2(COC2)NCC1
InChIInChI=1S/C22H22N4O3S/c27-20(26-9-7-23-21(28)22(12-29-13-22)25-8-10-26)16-3-1-15(2-4-16)17-5-6-19-18(11-17)24-14-30-19/h1-6,11,14,25H,7-10,12-13H2,(H,23,28)
InChIKeyWXNZZCUDARHVRR-UHFFFAOYSA-N
XLogP1.89
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one?
The IUPAC name of 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one (CID 155267707) is 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one.
What is the SMILES notation for 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one?
The canonical SMILES for 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one is O=C(c1ccc(-c2ccc3scnc3c2)cc1)N1CCNC(=O)C2(COC2)NCC1.
What is the InChIKey of 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one?
The InChIKey is WXNZZCUDARHVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-20(26-9-7-23-21(28)22(12-29-13-22)25-8-10-26)16-3-1-15(2-4-16)17-5-6-19-18(11-17)24-14-30-19/h1-6,11,14,25H,7-10,12-13H2,(H,23,28).
What are the key properties of 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one?
8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one has a molecular weight of 422.51 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,3-benzothiazol-5-yl)benzoyl]-2-oxa-5,8,11-triazaspiro[3.8]dodecan-12-one is sourced from PubChem (CID 155267707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).