1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid

C13H19N3O3S — CID 61190474

IUPAC1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESCc1cnc(NC(=O)NC2(C(=O)O)CCCCCC2)s1
InChIInChI=1S/C13H19N3O3S/c1-9-8-14-12(20-9)15-11(19)16-13(10(17)18)6-4-2-3-5-7-13/h8H,2-7H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyWCDZCZFMEDJINJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.75
Rot. Bonds3

About 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid

1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 61190474) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID61190474
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESCc1cnc(NC(=O)NC2(C(=O)O)CCCCCC2)s1
InChIInChI=1S/C13H19N3O3S/c1-9-8-14-12(20-9)15-11(19)16-13(10(17)18)6-4-2-3-5-7-13/h8H,2-7H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyWCDZCZFMEDJINJ-UHFFFAOYSA-N
XLogP2.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid (CID 61190474) is 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid is Cc1cnc(NC(=O)NC2(C(=O)O)CCCCCC2)s1.
What is the InChIKey of 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is WCDZCZFMEDJINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-8-14-12(20-9)15-11(19)16-13(10(17)18)6-4-2-3-5-7-13/h8H,2-7H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid?
1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61190474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).