N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide

C24H23N3O4S — CID 4790683

IUPACN-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
SMILESO=C1c2ccccc2C(=O)N1CCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C24H23N3O4S/c28-21(12-5-13-26-22(29)17-8-1-2-9-18(17)23(26)30)27(15-16-7-6-14-31-16)24-25-19-10-3-4-11-20(19)32-24/h1-4,8-11,16H,5-7,12-15H2
InChIKeyJTCVNYKPLPFRGT-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.88
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide

N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 4790683) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
PubChem CID4790683
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
SMILESO=C1c2ccccc2C(=O)N1CCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C24H23N3O4S/c28-21(12-5-13-26-22(29)17-8-1-2-9-18(17)23(26)30)27(15-16-7-6-14-31-16)24-25-19-10-3-4-11-20(19)32-24/h1-4,8-11,16H,5-7,12-15H2
InChIKeyJTCVNYKPLPFRGT-UHFFFAOYSA-N
XLogP3.88
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.88
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)-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)-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)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 31765132
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
(3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 30845863
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 4803455

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide (CID 4790683) is N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide is O=C1c2ccccc2C(=O)N1CCCC(=O)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is JTCVNYKPLPFRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-21(12-5-13-26-22(29)17-8-1-2-9-18(17)23(26)30)27(15-16-7-6-14-31-16)24-25-19-10-3-4-11-20(19)32-24/h1-4,8-11,16H,5-7,12-15H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 449.53 g/mol, XLogP of 3.88, 7 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)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 4790683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).