N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C15H19N3O3S — CID 99564743

IUPACN-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C15H19N3O3S/c1-8(2)6-11(14(20)16-3)17-13(19)9-4-5-10-12(7-9)21-15(22)18-10/h4-5,7-8,11H,6H2,1-3H3,(H,16,20)(H,17,19)(H,18,22)/t11-/m1/s1
InChIKeyXNLDYZVGWBVMDF-LLVKDONJSA-N
MW321.40 g/mol
LogP2.38
Rot. Bonds5

About N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99564743) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99564743
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C15H19N3O3S/c1-8(2)6-11(14(20)16-3)17-13(19)9-4-5-10-12(7-9)21-15(22)18-10/h4-5,7-8,11H,6H2,1-3H3,(H,16,20)(H,17,19)(H,18,22)/t11-/m1/s1
InChIKeyXNLDYZVGWBVMDF-LLVKDONJSA-N
XLogP2.38
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(2-methylpropoxy)propan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95906443
N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95908892
N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 95050918
3-bromo-4-methoxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 60776178
3-bromo-4-chloro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 103841687
5-hydroxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pyridine-3-carboxamide
CID 63860622
N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95928348
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99616019
6-(methylamino)-3H-1,3-benzoxazole-2-thione
CID 59864377
N-[[(2S,3S)-2-tert-butyloxolan-3-yl]methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95930498
3-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butan-2-one
CID 58541016
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 102559272

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99564743) is N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is XNLDYZVGWBVMDF-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-8(2)6-11(14(20)16-3)17-13(19)9-4-5-10-12(7-9)21-15(22)18-10/h4-5,7-8,11H,6H2,1-3H3,(H,16,20)(H,17,19)(H,18,22)/t11-/m1/s1.
What are the key properties of N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99564743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).