3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C20H21N5O2S — CID 127027278

IUPAC3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C20H21N5O2S/c26-18(27)5-8-22-20-23-16(19-21-9-12-28-19)13-17(24-20)25-10-6-14-3-1-2-4-15(14)7-11-25/h1-4,9,12-13H,5-8,10-11H2,(H,26,27)(H,22,23,24)
InChIKeySEFJUGMVOWTWKT-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.09
Rot. Bonds6

About 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127027278) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127027278
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C20H21N5O2S/c26-18(27)5-8-22-20-23-16(19-21-9-12-28-19)13-17(24-20)25-10-6-14-3-1-2-4-15(14)7-11-25/h1-4,9,12-13H,5-8,10-11H2,(H,26,27)(H,22,23,24)
InChIKeySEFJUGMVOWTWKT-UHFFFAOYSA-N
XLogP3.09
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127027278) is 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3CC2)n1.
What is the InChIKey of 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is SEFJUGMVOWTWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-18(27)5-8-22-20-23-16(19-21-9-12-28-19)13-17(24-20)25-10-6-14-3-1-2-4-15(14)7-11-25/h1-4,9,12-13H,5-8,10-11H2,(H,26,27)(H,22,23,24).
What are the key properties of 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 395.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127027278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).