2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate

C15H23Cl2N3O4S — CID 163807344

IUPAC2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCC(C)(Cl)Cl)C(=O)c1nnc(SC(C)C)o1
InChIInChI=1S/C15H23Cl2N3O4S/c1-8(2)6-10(18-13(22)23-7-15(5,16)17)11(21)12-19-20-14(24-12)25-9(3)4/h8-10H,6-7H2,1-5H3,(H,18,22)
InChIKeyNKDYQTIEMSGIRF-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.09
Rot. Bonds9

About 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate

2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate (PubChem CID 163807344) has the molecular formula C15H23Cl2N3O4S and a molecular weight of 412.34 g/mol. Its IUPAC name is 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate
PubChem CID163807344
Molecular FormulaC15H23Cl2N3O4S
Molecular Weight412.34 g/mol
Exact Mass411.08
IUPAC Name2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCC(C)(Cl)Cl)C(=O)c1nnc(SC(C)C)o1
InChIInChI=1S/C15H23Cl2N3O4S/c1-8(2)6-10(18-13(22)23-7-15(5,16)17)11(21)12-19-20-14(24-12)25-9(3)4/h8-10H,6-7H2,1-5H3,(H,18,22)
InChIKeyNKDYQTIEMSGIRF-UHFFFAOYSA-N
XLogP4.09
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760284
cis-(1R,2S)-2-[4-(dimethylamino)but-2-ynoylamino]-N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]cyclohexane-1-carboxamide
CID 58760352
N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide
CID 58760270
N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
CID 159363052
N-[4-methyl-1-oxo-1-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]pentan-2-yl]cyclohexanecarboxamide
CID 58760262
N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 158527991
chloromethyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 54384258
ethyl N-(1-chloro-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700673
4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 139035177
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
N-[(2S)-1-[5-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cycloheptanecarboxamide
CID 90817727
methyl N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate
CID 59450088

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate?
The IUPAC name of 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate (CID 163807344) is 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate.
What is the SMILES notation for 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate?
The canonical SMILES for 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate is CC(C)CC(NC(=O)OCC(C)(Cl)Cl)C(=O)c1nnc(SC(C)C)o1.
What is the InChIKey of 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate?
The InChIKey is NKDYQTIEMSGIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N3O4S/c1-8(2)6-10(18-13(22)23-7-15(5,16)17)11(21)12-19-20-14(24-12)25-9(3)4/h8-10H,6-7H2,1-5H3,(H,18,22).
What are the key properties of 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate?
2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate has a molecular weight of 412.34 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropropyl N-[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamate is sourced from PubChem (CID 163807344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).