N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide

C23H27N3O4S — CID 42906762

IUPACN-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C1C2CCCCC2C(=O)N1CCC(=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H27N3O4S/c27-20(11-12-25-21(28)16-7-1-2-8-17(16)22(25)29)26(14-15-6-5-13-30-15)23-24-18-9-3-4-10-19(18)31-23/h3-4,9-10,15-17H,1-2,5-8,11-14H2
InChIKeyCLJSSRWBCAOWQK-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.37
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 42906762) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID42906762
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C1C2CCCCC2C(=O)N1CCC(=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H27N3O4S/c27-20(11-12-25-21(28)16-7-1-2-8-17(16)22(25)29)26(14-15-6-5-13-30-15)23-24-18-9-3-4-10-19(18)31-23/h3-4,9-10,15-17H,1-2,5-8,11-14H2
InChIKeyCLJSSRWBCAOWQK-UHFFFAOYSA-N
XLogP3.37
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138
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-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55335380
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46823516
N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 60564321
N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 31765132
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 4803455
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 55362818

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 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) is N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide is O=C1C2CCCCC2C(=O)N1CCC(=O)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is CLJSSRWBCAOWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-20(11-12-25-21(28)16-7-1-2-8-17(16)22(25)29)26(14-15-6-5-13-30-15)23-24-18-9-3-4-10-19(18)31-23/h3-4,9-10,15-17H,1-2,5-8,11-14H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 441.55 g/mol, XLogP of 3.37, 6 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)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 42906762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).