1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

C18H23N3O2S — CID 95598200

IUPAC1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESCC[C@@H](NC(=O)N[C@@H]1CCCOc2ccccc21)c1nc(C)cs1
InChIInChI=1S/C18H23N3O2S/c1-3-14(17-19-12(2)11-24-17)20-18(22)21-15-8-6-10-23-16-9-5-4-7-13(15)16/h4-5,7,9,11,14-15H,3,6,8,10H2,1-2H3,(H2,20,21,22)/t14-,15-/m1/s1
InChIKeyQWGLOHPAEDVGCE-HUUCEWRRSA-N
MW345.47 g/mol
LogP4.12
Rot. Bonds4

About 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (PubChem CID 95598200) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
PubChem CID95598200
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESCC[C@@H](NC(=O)N[C@@H]1CCCOc2ccccc21)c1nc(C)cs1
InChIInChI=1S/C18H23N3O2S/c1-3-14(17-19-12(2)11-24-17)20-18(22)21-15-8-6-10-23-16-9-5-4-7-13(15)16/h4-5,7,9,11,14-15H,3,6,8,10H2,1-2H3,(H2,20,21,22)/t14-,15-/m1/s1
InChIKeyQWGLOHPAEDVGCE-HUUCEWRRSA-N
XLogP4.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The IUPAC name of 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (CID 95598200) is 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The canonical SMILES for 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is CC[C@@H](NC(=O)N[C@@H]1CCCOc2ccccc21)c1nc(C)cs1.
What is the InChIKey of 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The InChIKey is QWGLOHPAEDVGCE-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-3-14(17-19-12(2)11-24-17)20-18(22)21-15-8-6-10-23-16-9-5-4-7-13(15)16/h4-5,7,9,11,14-15H,3,6,8,10H2,1-2H3,(H2,20,21,22)/t14-,15-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea has a molecular weight of 345.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is sourced from PubChem (CID 95598200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).