4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

C18H25N3O5S — CID 122010058

IUPAC4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc(N2CCCS2(=O)=O)cc1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H25N3O5S/c22-17(23)14-4-6-15(7-5-14)20-18(24)19-12-13-2-8-16(9-3-13)21-10-1-11-27(21,25)26/h2-3,8-9,14-15H,1,4-7,10-12H2,(H,22,23)(H2,19,20,24)
InChIKeyMHCXONVGGROWEW-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.67
Rot. Bonds5

About 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122010058) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122010058
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc(N2CCCS2(=O)=O)cc1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H25N3O5S/c22-17(23)14-4-6-15(7-5-14)20-18(24)19-12-13-2-8-16(9-3-13)21-10-1-11-27(21,25)26/h2-3,8-9,14-15H,1,4-7,10-12H2,(H,22,23)(H2,19,20,24)
InChIKeyMHCXONVGGROWEW-UHFFFAOYSA-N
XLogP1.67
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
3-[(4-bromophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66033001
1-cycloheptyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 71894125
1-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 166214760
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid
CID 82514494
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 55746567
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
N-cyclopentyl-N'-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]oxamide
CID 7627719
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
4-(tert-butylsulfonylamino)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]cyclohexane-1-carboxamide
CID 20629923
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122010058) is 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCc1ccc(N2CCCS2(=O)=O)cc1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MHCXONVGGROWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c22-17(23)14-4-6-15(7-5-14)20-18(24)19-12-13-2-8-16(9-3-13)21-10-1-11-27(21,25)26/h2-3,8-9,14-15H,1,4-7,10-12H2,(H,22,23)(H2,19,20,24).
What are the key properties of 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122010058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).