N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C20H18ClN3O3S — CID 38900893

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)NCCCc1nc2ccccc2s1
InChIInChI=1S/C20H18ClN3O3S/c21-13-7-8-16-15(10-13)24(20(26)12-27-16)11-18(25)22-9-3-6-19-23-14-4-1-2-5-17(14)28-19/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,22,25)
InChIKeyWMSBGDDYIGYTPT-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.42
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 38900893) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID38900893
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)NCCCc1nc2ccccc2s1
InChIInChI=1S/C20H18ClN3O3S/c21-13-7-8-16-15(10-13)24(20(26)12-27-16)11-18(25)22-9-3-6-19-23-14-4-1-2-5-17(14)28-19/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,22,25)
InChIKeyWMSBGDDYIGYTPT-UHFFFAOYSA-N
XLogP3.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8882494
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530
N-[5-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46328788
N-(2-bromophenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3494008
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
CID 46970801
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 31124570
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 38900942
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 37360924
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55456905

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 38900893) is N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc(Cl)cc21)NCCCc1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is WMSBGDDYIGYTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c21-13-7-8-16-15(10-13)24(20(26)12-27-16)11-18(25)22-9-3-6-19-23-14-4-1-2-5-17(14)28-19/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,22,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 415.90 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 38900893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).