N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H19N3O4S — CID 71695127

IUPACN-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nccs1
InChIInChI=1S/C17H19N3O4S/c1-10(2)14(16(22)20-17-18-7-8-25-17)19-15(21)13-9-23-11-5-3-4-6-12(11)24-13/h3-8,10,13-14H,9H2,1-2H3,(H,19,21)(H,18,20,22)/t13?,14-/m1/s1
InChIKeyUAAJHBPJMJZFSQ-ARLHGKGLSA-N
MW361.42 g/mol
LogP2.06
Rot. Bonds5

About N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 71695127) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID71695127
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nccs1
InChIInChI=1S/C17H19N3O4S/c1-10(2)14(16(22)20-17-18-7-8-25-17)19-15(21)13-9-23-11-5-3-4-6-12(11)24-13/h3-8,10,13-14H,9H2,1-2H3,(H,19,21)(H,18,20,22)/t13?,14-/m1/s1
InChIKeyUAAJHBPJMJZFSQ-ARLHGKGLSA-N
XLogP2.06
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 71695127) is N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nccs1.
What is the InChIKey of N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UAAJHBPJMJZFSQ-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-10(2)14(16(22)20-17-18-7-8-25-17)19-15(21)13-9-23-11-5-3-4-6-12(11)24-13/h3-8,10,13-14H,9H2,1-2H3,(H,19,21)(H,18,20,22)/t13?,14-/m1/s1.
What are the key properties of N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 71695127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).