2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide

C26H20N4O3S — CID 175460817

IUPAC2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3c2Oc2ccccc2N3)cc1
InChIInChI=1S/C26H20N4O3S/c31-23(16-17-6-2-1-3-7-17)30-26(34)28-18-10-12-19(13-11-18)32-22-14-15-27-25-24(22)33-21-9-5-4-8-20(21)29-25/h1-15H,16H2,(H,27,29)(H2,28,30,31,34)
InChIKeyLAFSZLDLZSXTOK-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.78
Rot. Bonds5

About 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide

2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide (PubChem CID 175460817) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide
PubChem CID175460817
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Name2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3c2Oc2ccccc2N3)cc1
InChIInChI=1S/C26H20N4O3S/c31-23(16-17-6-2-1-3-7-17)30-26(34)28-18-10-12-19(13-11-18)32-22-14-15-27-25-24(22)33-21-9-5-4-8-20(21)29-25/h1-15H,16H2,(H,27,29)(H2,28,30,31,34)
InChIKeyLAFSZLDLZSXTOK-UHFFFAOYSA-N
XLogP5.78
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[[4-[(2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]carbamothioyl]acetamide
CID 71678072
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-(3-methoxyphenyl)acetamide
CID 59791994
1-(4-fluorophenyl)-2,5-dioxo-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]-7,8-dihydro-6H-quinoline-3-carboxamide
CID 175460822
N-[(4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 916513
2-(3-chlorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]acetamide
CID 59791998
5-(4-fluorophenyl)-4-oxo-1-(oxolan-3-ylmethyl)-N-[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]pyridine-3-carboxamide
CID 175460819
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
N-(phenylcarbamothioyl)-2-(4-propan-2-yloxyphenyl)acetamide
CID 3799684
2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
CID 28688595
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3308515

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide (CID 175460817) is 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3c2Oc2ccccc2N3)cc1.
What is the InChIKey of 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide?
The InChIKey is LAFSZLDLZSXTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c31-23(16-17-6-2-1-3-7-17)30-26(34)28-18-10-12-19(13-11-18)32-22-14-15-27-25-24(22)33-21-9-5-4-8-20(21)29-25/h1-15H,16H2,(H,27,29)(H2,28,30,31,34).
What are the key properties of 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide?
2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide has a molecular weight of 468.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[4-(10H-pyrido[3,2-b][1,4]benzoxazin-4-yloxy)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 175460817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).