(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H20N2O3S — CID 39911686

IUPAC(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)c2sccc2C)c2ccccc2O1
InChIInChI=1S/C18H20N2O3S/c1-3-9-19-17(21)15-11-20(13-6-4-5-7-14(13)23-15)18(22)16-12(2)8-10-24-16/h4-8,10,15H,3,9,11H2,1-2H3,(H,19,21)/t15-/m1/s1
InChIKeyZZCRSPVLRRYDML-OAHLLOKOSA-N
MW344.44 g/mol
LogP2.99
Rot. Bonds4

About (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 39911686) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID39911686
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)c2sccc2C)c2ccccc2O1
InChIInChI=1S/C18H20N2O3S/c1-3-9-19-17(21)15-11-20(13-6-4-5-7-14(13)23-15)18(22)16-12(2)8-10-24-16/h4-8,10,15H,3,9,11H2,1-2H3,(H,19,21)/t15-/m1/s1
InChIKeyZZCRSPVLRRYDML-OAHLLOKOSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(5-acetylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9088789
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39911811
(2R)-4-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101898
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 39911686) is (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)c2sccc2C)c2ccccc2O1.
What is the InChIKey of (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZZCRSPVLRRYDML-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-9-19-17(21)15-11-20(13-6-4-5-7-14(13)23-15)18(22)16-12(2)8-10-24-16/h4-8,10,15H,3,9,11H2,1-2H3,(H,19,21)/t15-/m1/s1.
What are the key properties of (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 39911686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).