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

C15H19N3O3S — CID 95908892

IUPACN-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCC(C)C[C@@](C)(NC(=O)c1ccc2[nH]c(=S)oc2c1)C(N)=O
InChIInChI=1S/C15H19N3O3S/c1-8(2)7-15(3,13(16)20)18-12(19)9-4-5-10-11(6-9)21-14(22)17-10/h4-6,8H,7H2,1-3H3,(H2,16,20)(H,17,22)(H,18,19)/t15-/m1/s1
InChIKeyHHLORWOPSPSFPI-OAHLLOKOSA-N
MW321.40 g/mol
LogP2.51
Rot. Bonds5

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

N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 95908892) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID95908892
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCC(C)C[C@@](C)(NC(=O)c1ccc2[nH]c(=S)oc2c1)C(N)=O
InChIInChI=1S/C15H19N3O3S/c1-8(2)7-15(3,13(16)20)18-12(19)9-4-5-10-11(6-9)21-14(22)17-10/h4-6,8H,7H2,1-3H3,(H2,16,20)(H,17,22)(H,18,19)/t15-/m1/s1
InChIKeyHHLORWOPSPSFPI-OAHLLOKOSA-N
XLogP2.51
TPSA101.12 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 ≤ 52.51
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-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99564743
N-[(2S)-1-(2-methylpropoxy)propan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95906443
N-[2-[(S)-methylsulfinyl]ethyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99811803
methyl (2S)-2-cyclopropyl-2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]propanoate
CID 96568977
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569215
N-[(2S)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-3-methoxybenzamide
CID 97321512
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 102559272
cyclopropylmethyl 2-[(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)amino]acetate
CID 99564751
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99629701
(4-methylphenyl)-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 57122291
N-(1-amino-2,4-dimethyl-1-oxopentan-2-yl)-4-anilino-3-nitrobenzamide
CID 86934684
N-[1-(2-methoxyethyl)cyclopentyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99616019

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 95908892) is N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is CC(C)C[C@@](C)(NC(=O)c1ccc2[nH]c(=S)oc2c1)C(N)=O.
What is the InChIKey of N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is HHLORWOPSPSFPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-8(2)7-15(3,13(16)20)18-12(19)9-4-5-10-11(6-9)21-14(22)17-10/h4-6,8H,7H2,1-3H3,(H2,16,20)(H,17,22)(H,18,19)/t15-/m1/s1.
What are the key properties of N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-2,4-dimethyl-1-oxopentan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 95908892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).