4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid

C14H20N2O4S — CID 115440346

IUPAC4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCN(Cc1cccs1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H20N2O4S/c1-16(9-11-3-2-8-21-11)13(19)15-10-14(12(17)18)4-6-20-7-5-14/h2-3,8H,4-7,9-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyZOSCRFVGEUZUKX-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.77
Rot. Bonds5

About 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 115440346) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID115440346
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCN(Cc1cccs1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H20N2O4S/c1-16(9-11-3-2-8-21-11)13(19)15-10-14(12(17)18)4-6-20-7-5-14/h2-3,8H,4-7,9-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyZOSCRFVGEUZUKX-UHFFFAOYSA-N
XLogP1.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434442
4-[[[methyl(phenyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440277
3-ethyl-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 53016484
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440343
3-(2-thiophen-2-ylethyl)oxolane-3-carboxylic acid
CID 63774395
4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197339
4-[[ethyl(thiophen-2-ylmethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292955
1-[[[furan-2-ylmethyl(methyl)carbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434026
3-methyl-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66250152
4-(4-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)oxane-4-carboxamide
CID 47718655
1-[[(2-thiophen-2-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361995

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid (CID 115440346) is 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid is CN(Cc1cccs1)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is ZOSCRFVGEUZUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-16(9-11-3-2-8-21-11)13(19)15-10-14(12(17)18)4-6-20-7-5-14/h2-3,8H,4-7,9-10H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).