1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid

C14H20N2O3S — CID 120538662

IUPAC1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(CCc1cscn1)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H20N2O3S/c17-12(6-5-11-9-20-10-15-11)16-14(13(18)19)7-3-1-2-4-8-14/h9-10H,1-8H2,(H,16,17)(H,18,19)
InChIKeyHLAPZTHUXUBPRC-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.37
Rot. Bonds5

About 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid

1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid (PubChem CID 120538662) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid
PubChem CID120538662
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(CCc1cscn1)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H20N2O3S/c17-12(6-5-11-9-20-10-15-11)16-14(13(18)19)7-3-1-2-4-8-14/h9-10H,1-8H2,(H,16,17)(H,18,19)
InChIKeyHLAPZTHUXUBPRC-UHFFFAOYSA-N
XLogP2.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 63823970
1-(3-pyrazin-2-ylpropanoylamino)cyclopentane-1-carboxylic acid
CID 119061410
1-(1,3-thiazol-4-ylmethylamino)cyclobutane-1-carboxylic acid
CID 81167359
2-[4-[3-(1,3-thiazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
CID 119214822
1-[2-oxo-2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
CID 63831519
1-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 43132383
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374
4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63823966
2-[1-[2-oxo-2-[2-(1,3-thiazol-4-yl)ethylamino]ethyl]cyclopentyl]acetic acid
CID 63830240
1-(3-carboxypropanoylamino)cyclopentane-1-carboxylic acid
CID 13376659
2-[1-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]cyclohexyl]acetic acid
CID 62198087
2-[2-[3-(1,3-thiazol-4-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241610

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid (CID 120538662) is 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid is O=C(CCc1cscn1)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is HLAPZTHUXUBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c17-12(6-5-11-9-20-10-15-11)16-14(13(18)19)7-3-1-2-4-8-14/h9-10H,1-8H2,(H,16,17)(H,18,19).
What are the key properties of 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid?
1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-thiazol-4-yl)propanoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).