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

C17H24N4O4S — CID 9365504

IUPAC3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
SMILESCOCCCNC(=S)N(C)NC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C17H24N4O4S/c1-20(17(26)18-9-5-10-24-2)19-15(22)12-21-13-6-3-4-7-14(13)25-11-8-16(21)23/h3-4,6-7H,5,8-12H2,1-2H3,(H,18,26)(H,19,22)
InChIKeyYXSWCHXMJQTAGW-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.68
Rot. Bonds6

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

3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea (PubChem CID 9365504) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
PubChem CID9365504
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
SMILESCOCCCNC(=S)N(C)NC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C17H24N4O4S/c1-20(17(26)18-9-5-10-24-2)19-15(22)12-21-13-6-3-4-7-14(13)25-11-8-16(21)23/h3-4,6-7H,5,8-12H2,1-2H3,(H,18,26)(H,19,22)
InChIKeyYXSWCHXMJQTAGW-UHFFFAOYSA-N
XLogP0.68
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
CID 9367595
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712
3-(3-methoxypropyl)-1-methyl-1-[[2-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea
CID 9365794
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959266
methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate
CID 9427133
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9208520

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea?
The IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea (CID 9365504) is 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea.
What is the SMILES notation for 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea?
The canonical SMILES for 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea is COCCCNC(=S)N(C)NC(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea?
The InChIKey is YXSWCHXMJQTAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-20(17(26)18-9-5-10-24-2)19-15(22)12-21-13-6-3-4-7-14(13)25-11-8-16(21)23/h3-4,6-7H,5,8-12H2,1-2H3,(H,18,26)(H,19,22).
What are the key properties of 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea?
3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea has a molecular weight of 380.47 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea is sourced from PubChem (CID 9365504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).