1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid

C13H18N2O3S — CID 43341636

IUPAC1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1ncsc1C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H18N2O3S/c1-9-10(19-8-14-9)11(16)15-13(12(17)18)6-4-2-3-5-7-13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyAQRXZRWNJUXYID-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.36
Rot. Bonds3

About 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid

1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 43341636) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID43341636
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1ncsc1C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H18N2O3S/c1-9-10(19-8-14-9)11(16)15-13(12(17)18)6-4-2-3-5-7-13/h8H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyAQRXZRWNJUXYID-UHFFFAOYSA-N
XLogP2.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methylthiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341633
1-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 55171113
1-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119113815
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 80711605
1-[[6-(dimethylamino)pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 43169367
2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215709
1-[(2-methylpyridine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 106752503
N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 106304691
1-[(2-cyclopentyl-4-methyl-1,3-thiazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176594
4-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438507
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 28779309
1-[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 56799138

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 43341636) is 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid is Cc1ncsc1C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is AQRXZRWNJUXYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-10(19-8-14-9)11(16)15-13(12(17)18)6-4-2-3-5-7-13/h8H,2-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,3-thiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43341636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).