2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

C13H20N4O4 — CID 62822735

IUPAC2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc(CNC(=O)N2CCCN(CC(=O)O)CC2)no1
InChIInChI=1S/C13H20N4O4/c1-10-7-11(15-21-10)8-14-13(20)17-4-2-3-16(5-6-17)9-12(18)19/h7H,2-6,8-9H2,1H3,(H,14,20)(H,18,19)
InChIKeyFDBDTBUUKWWTMR-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.28
Rot. Bonds4

About 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62822735) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62822735
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc(CNC(=O)N2CCCN(CC(=O)O)CC2)no1
InChIInChI=1S/C13H20N4O4/c1-10-7-11(15-21-10)8-14-13(20)17-4-2-3-16(5-6-17)9-12(18)19/h7H,2-6,8-9H2,1H3,(H,14,20)(H,18,19)
InChIKeyFDBDTBUUKWWTMR-UHFFFAOYSA-N
XLogP0.28
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 121497979
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
CID 126429348
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 65245687
2-[4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824868
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 3834876
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(2S)-2-pyrrolidin-1-ylpropyl]piperazine-1-carboxamide
CID 95134415
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
(Z)-2,3-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-4-oxobut-2-enoic acid
CID 55168124
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboxamide
CID 51084464
2-[2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79331330

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62822735) is 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is Cc1cc(CNC(=O)N2CCCN(CC(=O)O)CC2)no1.
What is the InChIKey of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is FDBDTBUUKWWTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-10-7-11(15-21-10)8-14-13(20)17-4-2-3-16(5-6-17)9-12(18)19/h7H,2-6,8-9H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62822735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).