N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C17H21ClN2O5S — CID 8986471

IUPACN-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)Cn1c(=O)oc2cc(Cl)ccc21)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O5S/c1-3-11(2)20(13-6-7-26(23,24)10-13)16(21)9-19-14-5-4-12(18)8-15(14)25-17(19)22/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyJADYTWBRUICYMI-DGCLKSJQSA-N
MW400.88 g/mol
LogP2.06
Rot. Bonds5

About N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8986471) has the molecular formula C17H21ClN2O5S and a molecular weight of 400.88 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8986471
Molecular FormulaC17H21ClN2O5S
Molecular Weight400.88 g/mol
Exact Mass400.09
IUPAC NameN-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@@H](C)N(C(=O)Cn1c(=O)oc2cc(Cl)ccc21)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O5S/c1-3-11(2)20(13-6-7-26(23,24)10-13)16(21)9-19-14-5-4-12(18)8-15(14)25-17(19)22/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyJADYTWBRUICYMI-DGCLKSJQSA-N
XLogP2.06
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8986686
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide
CID 8986774
N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 25329385
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N,N-bis(2-methylpropyl)acetamide
CID 69033756
N-[(2S)-butan-2-yl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7802151
5-chloro-3-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-benzoxazol-2-one
CID 42950436
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 8986652
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 7118821
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
methyl (2R,3S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-methylpentanoate
CID 8986799

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 8986471) is N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CC[C@@H](C)N(C(=O)Cn1c(=O)oc2cc(Cl)ccc21)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is JADYTWBRUICYMI-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21ClN2O5S/c1-3-11(2)20(13-6-7-26(23,24)10-13)16(21)9-19-14-5-4-12(18)8-15(14)25-17(19)22/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 400.88 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8986471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).