1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea

C22H23N5O3S — CID 134461207

IUPAC1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea
SMILESO=C(NNC(=S)NC1N=C(c2ccccc2)c2ccccc2NC1=O)C1CCOCC1
InChIInChI=1S/C22H23N5O3S/c28-20(15-10-12-30-13-11-15)26-27-22(31)25-19-21(29)23-17-9-5-4-8-16(17)18(24-19)14-6-2-1-3-7-14/h1-9,15,19H,10-13H2,(H,23,29)(H,26,28)(H2,25,27,31)
InChIKeyXZUMZOJLQLBSLN-UHFFFAOYSA-N
MW437.53 g/mol
LogP1.72
Rot. Bonds3

About 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea

1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea (PubChem CID 134461207) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea.

Molecular Properties

Compound Name1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea
PubChem CID134461207
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea
SMILESO=C(NNC(=S)NC1N=C(c2ccccc2)c2ccccc2NC1=O)C1CCOCC1
InChIInChI=1S/C22H23N5O3S/c28-20(15-10-12-30-13-11-15)26-27-22(31)25-19-21(29)23-17-9-5-4-8-16(17)18(24-19)14-6-2-1-3-7-14/h1-9,15,19H,10-13H2,(H,23,29)(H,26,28)(H2,25,27,31)
InChIKeyXZUMZOJLQLBSLN-UHFFFAOYSA-N
XLogP1.72
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-oxo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pyrrolidine-2-carboxamide
CID 22940585
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
[(1R)-3-morpholin-4-yl-1-phenylpropyl] N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 134461218
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1,2-oxazole-5-carboxamide
CID 10043226
2-[2,4-bis(trifluoromethyl)phenyl]-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)acetamide
CID 142044329
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)naphthalene-1-carboxamide
CID 14208215
2-(2-fluorophenyl)-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide
CID 167529071
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
4,5-dimethyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)furan-2-carboxamide
CID 5279385
1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 135306740

Frequently Asked Questions

What is the IUPAC name of 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea?
The IUPAC name of 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea (CID 134461207) is 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea.
What is the SMILES notation for 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea?
The canonical SMILES for 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea is O=C(NNC(=S)NC1N=C(c2ccccc2)c2ccccc2NC1=O)C1CCOCC1.
What is the InChIKey of 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea?
The InChIKey is XZUMZOJLQLBSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-20(15-10-12-30-13-11-15)26-27-22(31)25-19-21(29)23-17-9-5-4-8-16(17)18(24-19)14-6-2-1-3-7-14/h1-9,15,19H,10-13H2,(H,23,29)(H,26,28)(H2,25,27,31).
What are the key properties of 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea?
1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea has a molecular weight of 437.53 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxane-4-carbonylamino)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)thiourea is sourced from PubChem (CID 134461207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).