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

C29H30N6O3S — CID 10674056

IUPAC1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4scnc4c3)CCc3ccccc32)c1
InChIInChI=1S/C29H30N6O3S/c1-18(2)31-28(37)32-21-8-5-6-19(14-21)16-35-25-9-4-3-7-20(25)10-12-23(27(35)36)34-29(38)33-22-11-13-26-24(15-22)30-17-39-26/h3-9,11,13-15,17-18,23H,10,12,16H2,1-2H3,(H2,31,32,37)(H2,33,34,38)
InChIKeyWJYXHILWLVWUQD-UHFFFAOYSA-N
MW542.67 g/mol
LogP5.50
Rot. Bonds6

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

1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (PubChem CID 10674056) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
PubChem CID10674056
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Name1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4scnc4c3)CCc3ccccc32)c1
InChIInChI=1S/C29H30N6O3S/c1-18(2)31-28(37)32-21-8-5-6-19(14-21)16-35-25-9-4-3-7-20(25)10-12-23(27(35)36)34-29(38)33-22-11-13-26-24(15-22)30-17-39-26/h3-9,11,13-15,17-18,23H,10,12,16H2,1-2H3,(H2,31,32,37)(H2,33,34,38)
InChIKeyWJYXHILWLVWUQD-UHFFFAOYSA-N
XLogP5.50
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The IUPAC name of 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (CID 10674056) is 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4scnc4c3)CCc3ccccc32)c1.
What is the InChIKey of 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The InChIKey is WJYXHILWLVWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-18(2)31-28(37)32-21-8-5-6-19(14-21)16-35-25-9-4-3-7-20(25)10-12-23(27(35)36)34-29(38)33-22-11-13-26-24(15-22)30-17-39-26/h3-9,11,13-15,17-18,23H,10,12,16H2,1-2H3,(H2,31,32,37)(H2,33,34,38).
What are the key properties of 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea has a molecular weight of 542.67 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea is sourced from PubChem (CID 10674056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).