1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea

C16H22N4O4S — CID 9367595

IUPAC1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C16H22N4O4S/c1-11(10-23-2)17-16(25)19-18-14(21)9-20-12-5-3-4-6-13(12)24-8-7-15(20)22/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H2,17,19,25)/t11-/m0/s1
InChIKeyBXJYTBZDUNWMMM-NSHDSACASA-N
MW366.44 g/mol
LogP0.33
Rot. Bonds5

About 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea

1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea (PubChem CID 9367595) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
PubChem CID9367595
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C16H22N4O4S/c1-11(10-23-2)17-16(25)19-18-14(21)9-20-12-5-3-4-6-13(12)24-8-7-15(20)22/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H2,17,19,25)/t11-/m0/s1
InChIKeyBXJYTBZDUNWMMM-NSHDSACASA-N
XLogP0.33
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.33
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477506
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186
(2S)-2-(2,3-dimethylphenoxy)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]propanehydrazide
CID 9425365
methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate
CID 9427133
2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]acetohydrazide
CID 9272269
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9162371
1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea
CID 9367810
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate
CID 18200436

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea (CID 9367595) is 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea is COC[C@H](C)NC(=S)NNC(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea?
The InChIKey is BXJYTBZDUNWMMM-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-11(10-23-2)17-16(25)19-18-14(21)9-20-12-5-3-4-6-13(12)24-8-7-15(20)22/h3-6,11H,7-10H2,1-2H3,(H,18,21)(H2,17,19,25)/t11-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea?
1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea has a molecular weight of 366.44 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea is sourced from PubChem (CID 9367595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).