(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide

C17H23N3O3S — CID 9239473

IUPAC(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
SMILESCC(C)NC(=S)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21
InChIInChI=1S/C17H23N3O3S/c1-12(2)18-17(24)20-11-15(16(21)19-7-9-22-10-8-19)23-14-6-4-3-5-13(14)20/h3-6,12,15H,7-11H2,1-2H3,(H,18,24)/t15-/m1/s1
InChIKeyLROIINIDBRXRNC-OAHLLOKOSA-N
MW349.46 g/mol
LogP1.40
Rot. Bonds2

About (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide

(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide (PubChem CID 9239473) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
PubChem CID9239473
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
SMILESCC(C)NC(=S)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21
InChIInChI=1S/C17H23N3O3S/c1-12(2)18-17(24)20-11-15(16(21)19-7-9-22-10-8-19)23-14-6-4-3-5-13(14)20/h3-6,12,15H,7-11H2,1-2H3,(H,18,24)/t15-/m1/s1
InChIKeyLROIINIDBRXRNC-OAHLLOKOSA-N
XLogP1.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 71901442
[(2R)-4-(4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 9246660
methyl (E)-4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobut-2-enoate
CID 146099543
2-cyclohexylidene-1-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 56799024
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763
[(2S)-4-(3,5-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446728
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
morpholin-4-yl-[(2R)-4-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 27446701
[(2S)-4-(3-bromobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446704
[(2S)-4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446758
[4-(2-bromo-5-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 24506158
N-[4-[2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 24571008

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The IUPAC name of (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide (CID 9239473) is (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide.
What is the SMILES notation for (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The canonical SMILES for (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide is CC(C)NC(=S)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21.
What is the InChIKey of (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
The InChIKey is LROIINIDBRXRNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12(2)18-17(24)20-11-15(16(21)19-7-9-22-10-8-19)23-14-6-4-3-5-13(14)20/h3-6,12,15H,7-11H2,1-2H3,(H,18,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide?
(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide has a molecular weight of 349.46 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide is sourced from PubChem (CID 9239473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).