N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide

C24H21N3O4S2 — CID 55335416

IUPACN-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C24H21N3O4S2/c28-22(15-27-19-10-3-6-16-7-4-12-21(23(16)19)33(27,29)30)26(14-17-8-5-13-31-17)24-25-18-9-1-2-11-20(18)32-24/h1-4,6-7,9-12,17H,5,8,13-15H2
InChIKeyFSPYYQAJGHUBAQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.17
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 55335416) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID55335416
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C24H21N3O4S2/c28-22(15-27-19-10-3-6-16-7-4-12-21(23(16)19)33(27,29)30)26(14-17-8-5-13-31-17)24-25-18-9-1-2-11-20(18)32-24/h1-4,6-7,9-12,17H,5,8,13-15H2
InChIKeyFSPYYQAJGHUBAQ-UHFFFAOYSA-N
XLogP4.17
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55335380
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 55439011
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 30705944
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41170046
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 55335416) is N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is FSPYYQAJGHUBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c28-22(15-27-19-10-3-6-16-7-4-12-21(23(16)19)33(27,29)30)26(14-17-8-5-13-31-17)24-25-18-9-1-2-11-20(18)32-24/h1-4,6-7,9-12,17H,5,8,13-15H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 479.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 55335416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).