2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid

C14H15N3O3S — CID 104528113

IUPAC2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(N2CCCOc3ccccc32)n1
InChIInChI=1S/C14H15N3O3S/c15-12(13(18)19)9-8-21-14(16-9)17-6-3-7-20-11-5-2-1-4-10(11)17/h1-2,4-5,8,12H,3,6-7,15H2,(H,18,19)
InChIKeyMFCHJJPDOSTHIS-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.15
Rot. Bonds3

About 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 104528113) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid
PubChem CID104528113
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(N2CCCOc3ccccc32)n1
InChIInChI=1S/C14H15N3O3S/c15-12(13(18)19)9-8-21-14(16-9)17-6-3-7-20-11-5-2-1-4-10(11)17/h1-2,4-5,8,12H,3,6-7,15H2,(H,18,19)
InChIKeyMFCHJJPDOSTHIS-UHFFFAOYSA-N
XLogP2.15
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-amino-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)acetic acid
CID 104527258
2-amino-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 104527843
2-amino-2-[2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 104527841
2-amino-2-[2-(2-methylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 104527460
2-amino-2-[2-(2-propan-2-ylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 104527993
2-amino-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 113423014
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67072098
[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 107510701
5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine
CID 116649056
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
CID 112703214
2-amino-2-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 104528021

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid (CID 104528113) is 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid is NC(C(=O)O)c1csc(N2CCCOc3ccccc32)n1.
What is the InChIKey of 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MFCHJJPDOSTHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-12(13(18)19)9-8-21-14(16-9)17-6-3-7-20-11-5-2-1-4-10(11)17/h1-2,4-5,8,12H,3,6-7,15H2,(H,18,19).
What are the key properties of 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104528113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).