1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid

C15H26N2O3S — CID 115444811

IUPAC1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCC1CSCCN1C(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H26N2O3S/c1-12-10-21-9-8-17(12)14(20)16-11-15(13(18)19)6-4-2-3-5-7-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyYWMZGUVAYARNFE-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.56
Rot. Bonds3

About 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid

1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444811) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115444811
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
SMILESCC1CSCCN1C(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H26N2O3S/c1-12-10-21-9-8-17(12)14(20)16-11-15(13(18)19)6-4-2-3-5-7-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyYWMZGUVAYARNFE-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

[1-(aminomethyl)cycloheptyl]-(3-methylthiomorpholin-4-yl)methanone
CID 113310838
2-[1-[(3-methylthiomorpholine-4-carbonyl)amino]cyclopentyl]acetic acid
CID 64701330
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115432922
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
1-[[(3,4-dimethylpiperazine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115434335
4-[[(2,4-dimethylpiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440502
1-[[(3-ethylmorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436758
3-methoxy-4-[(3-methylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 103159466
N-cyclohexyl-3-methylthiomorpholine-4-carboxamide
CID 115642098
1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 82918104

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid (CID 115444811) is 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid is CC1CSCCN1C(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is YWMZGUVAYARNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-12-10-21-9-8-17(12)14(20)16-11-15(13(18)19)6-4-2-3-5-7-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid?
1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 314.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).