2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid

C15H26N2O3S — CID 66443005

IUPAC2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCC1CCCCC1CNC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H26N2O3S/c1-11-4-2-3-5-12(11)9-16-15(20)17-6-7-21-10-13(17)8-14(18)19/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyIABCYKHVZNOISZ-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.41
Rot. Bonds4

About 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443005) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443005
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCC1CCCCC1CNC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H26N2O3S/c1-11-4-2-3-5-12(11)9-16-15(20)17-6-7-21-10-13(17)8-14(18)19/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyIABCYKHVZNOISZ-UHFFFAOYSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-methylcycloheptyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66421388
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79558482
(4R)-3-[(2-methylcyclohexyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 55012035
3-methyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782299
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444189
2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445327
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444010
2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445368
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid (CID 66443005) is 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid is CC1CCCCC1CNC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is IABCYKHVZNOISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11-4-2-3-5-12(11)9-16-15(20)17-6-7-21-10-13(17)8-14(18)19/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 314.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).