1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea

C25H28N6O3S — CID 10505296

IUPAC1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3nccs3)CCc3ccccc32)c1
InChIInChI=1S/C25H28N6O3S/c1-16(2)27-23(33)28-19-8-5-6-17(14-19)15-31-21-9-4-3-7-18(21)10-11-20(22(31)32)29-24(34)30-25-26-12-13-35-25/h3-9,12-14,16,20H,10-11,15H2,1-2H3,(H2,27,28,33)(H2,26,29,30,34)
InChIKeyVVZDLSQBFMXHTG-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.34
Rot. Bonds6

About 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea

1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 10505296) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea
PubChem CID10505296
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3nccs3)CCc3ccccc32)c1
InChIInChI=1S/C25H28N6O3S/c1-16(2)27-23(33)28-19-8-5-6-17(14-19)15-31-21-9-4-3-7-18(21)10-11-20(22(31)32)29-24(34)30-25-26-12-13-35-25/h3-9,12-14,16,20H,10-11,15H2,1-2H3,(H2,27,28,33)(H2,26,29,30,34)
InChIKeyVVZDLSQBFMXHTG-UHFFFAOYSA-N
XLogP4.34
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea (CID 10505296) is 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3nccs3)CCc3ccccc32)c1.
What is the InChIKey of 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is VVZDLSQBFMXHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-16(2)27-23(33)28-19-8-5-6-17(14-19)15-31-21-9-4-3-7-18(21)10-11-20(22(31)32)29-24(34)30-25-26-12-13-35-25/h3-9,12-14,16,20H,10-11,15H2,1-2H3,(H2,27,28,33)(H2,26,29,30,34).
What are the key properties of 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea?
1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 492.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 10505296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).