2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C13H17N3O4S — CID 43170606

IUPAC2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)CN2CCCCCC2=O)n1
InChIInChI=1S/C13H17N3O4S/c17-10(7-16-5-3-1-2-4-11(16)18)15-13-14-9(8-21-13)6-12(19)20/h8H,1-7H2,(H,19,20)(H,14,15,17)
InChIKeyKUOMPRPOCJZFHW-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.11
Rot. Bonds5

About 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 43170606) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID43170606
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)CN2CCCCCC2=O)n1
InChIInChI=1S/C13H17N3O4S/c17-10(7-16-5-3-1-2-4-11(16)18)15-13-14-9(8-21-13)6-12(19)20/h8H,1-7H2,(H,19,20)(H,14,15,17)
InChIKeyKUOMPRPOCJZFHW-UHFFFAOYSA-N
XLogP1.11
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868762
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-(2-oxoazepan-1-yl)acetamide
CID 55527354
2-(2-oxopiperidin-1-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 78864857
2-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 86062633
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78860988
N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 99974343
N-benzo[e][1,3]benzothiazol-2-yl-2-(2-oxoazocan-1-yl)acetamide
CID 55755320
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385
2-[2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 60708471
2-methyl-N-[4-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-1,3-thiazol-2-yl]propanamide
CID 87002042
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-(2-oxopiperidin-1-yl)acetamide
CID 78886465
N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-2-(2-oxopiperidin-1-yl)acetamide
CID 166245439

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 43170606) is 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)CN2CCCCCC2=O)n1.
What is the InChIKey of 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KUOMPRPOCJZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c17-10(7-16-5-3-1-2-4-11(16)18)15-13-14-9(8-21-13)6-12(19)20/h8H,1-7H2,(H,19,20)(H,14,15,17).
What are the key properties of 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43170606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).