(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H20N2O3S — CID 41292868

IUPAC(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)Cc2ccsc2)c2ccccc2O1
InChIInChI=1S/C18H20N2O3S/c1-2-8-19-18(22)16-11-20(14-5-3-4-6-15(14)23-16)17(21)10-13-7-9-24-12-13/h3-7,9,12,16H,2,8,10-11H2,1H3,(H,19,22)/t16-/m1/s1
InChIKeyLEUPMQRGZLXSHK-MRXNPFEDSA-N
MW344.44 g/mol
LogP2.61
Rot. Bonds5

About (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 41292868) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID41292868
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)Cc2ccsc2)c2ccccc2O1
InChIInChI=1S/C18H20N2O3S/c1-2-8-19-18(22)16-11-20(14-5-3-4-6-15(14)23-16)17(21)10-13-7-9-24-12-13/h3-7,9,12,16H,2,8,10-11H2,1H3,(H,19,22)/t16-/m1/s1
InChIKeyLEUPMQRGZLXSHK-MRXNPFEDSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[2-(2,4-dichlorophenyl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101642
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(2R)-4-[2-(6-ethyl-1-benzofuran-3-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101058
(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39911686
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
(2S)-4-(5-acetylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9088789
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388

Frequently Asked Questions

What is the IUPAC name of (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 41292868) is (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)Cc2ccsc2)c2ccccc2O1.
What is the InChIKey of (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LEUPMQRGZLXSHK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-8-19-18(22)16-11-20(14-5-3-4-6-15(14)23-16)17(21)10-13-7-9-24-12-13/h3-7,9,12,16H,2,8,10-11H2,1H3,(H,19,22)/t16-/m1/s1.
What are the key properties of (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 41292868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).