(5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide

C21H31N5O4S — CID 150972121

IUPAC(5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide
SMILESCN1CCOc2cc(CCCNC(=S)C3[C@@H](N4CCOCC4)OC(=O)N3CN)ccc21
InChIInChI=1S/C21H31N5O4S/c1-24-7-12-29-17-13-15(4-5-16(17)24)3-2-6-23-19(31)18-20(25-8-10-28-11-9-25)30-21(27)26(18)14-22/h4-5,13,18,20H,2-3,6-12,14,22H2,1H3,(H,23,31)/t18?,20-/m0/s1
InChIKeyLOIATUUPLRMDCB-IJHRGXPZSA-N
MW449.58 g/mol
LogP0.76
Rot. Bonds7

About (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide

(5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide (PubChem CID 150972121) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide.

Molecular Properties

Compound Name(5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide
PubChem CID150972121
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Name(5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide
SMILESCN1CCOc2cc(CCCNC(=S)C3[C@@H](N4CCOCC4)OC(=O)N3CN)ccc21
InChIInChI=1S/C21H31N5O4S/c1-24-7-12-29-17-13-15(4-5-16(17)24)3-2-6-23-19(31)18-20(25-8-10-28-11-9-25)30-21(27)26(18)14-22/h4-5,13,18,20H,2-3,6-12,14,22H2,1H3,(H,23,31)/t18?,20-/m0/s1
InChIKeyLOIATUUPLRMDCB-IJHRGXPZSA-N
XLogP0.76
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide with MolForge

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Related Compounds

4-methyl-7-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 170869910
3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-ol
CID 83777474
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
7-(isocyanatomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 117292430
methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
CID 82533702
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)morpholine-4-carboxamide
CID 110639589
4-methyl-N-[(1R,2S)-2-(oxan-4-ylamino)cyclobutyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 133132511
N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472
11-methyl-2,5,8-trioxa-11-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-15-carbaldehyde
CID 10989164
methyl 2-amino-2-[(5S)-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]acetate
CID 70287593
3-(3-amino-4-morpholin-4-ylphenyl)-N-pentylpropanamide
CID 39112930
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 113217434

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide?
The IUPAC name of (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide (CID 150972121) is (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide.
What is the SMILES notation for (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide?
The canonical SMILES for (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide is CN1CCOc2cc(CCCNC(=S)C3[C@@H](N4CCOCC4)OC(=O)N3CN)ccc21.
What is the InChIKey of (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide?
The InChIKey is LOIATUUPLRMDCB-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-24-7-12-29-17-13-15(4-5-16(17)24)3-2-6-23-19(31)18-20(25-8-10-28-11-9-25)30-21(27)26(18)14-22/h4-5,13,18,20H,2-3,6-12,14,22H2,1H3,(H,23,31)/t18?,20-/m0/s1.
What are the key properties of (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide?
(5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide has a molecular weight of 449.58 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(aminomethyl)-N-[3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propyl]-5-morpholin-4-yl-2-oxo-1,3-oxazolidine-4-carbothioamide is sourced from PubChem (CID 150972121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).