4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid

C14H21N3O3S — CID 63113965

IUPAC4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NC2CCN(C)CC2)c(C(=O)O)c1C
InChIInChI=1S/C14H21N3O3S/c1-8-9(2)21-12(11(8)13(18)19)16-14(20)15-10-4-6-17(3)7-5-10/h10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyYHTMPQCCRBAYAY-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.28
Rot. Bonds3

About 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid

4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63113965) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID63113965
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NC2CCN(C)CC2)c(C(=O)O)c1C
InChIInChI=1S/C14H21N3O3S/c1-8-9(2)21-12(11(8)13(18)19)16-14(20)15-10-4-6-17(3)7-5-10/h10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyYHTMPQCCRBAYAY-UHFFFAOYSA-N
XLogP2.28
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cyclopropylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylic acid
CID 174956541
4,5-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63662851
2-(cyclohexylcarbamoylamino)-4,5-dimethylthiophene-3-carboxamide
CID 874492
4,5-dimethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 63113547
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
4,5-dimethyl-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 28858400
4,5-dimethyl-2-(morpholin-4-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83026574
4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid
CID 55047609
4,5-dimethyl-2-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 63114672
4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 107414198
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114793
1-(1-methylpiperidin-4-yl)-3-(2,4,6-trimethylphenyl)urea
CID 47132999

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid (CID 63113965) is 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid is Cc1sc(NC(=O)NC2CCN(C)CC2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is YHTMPQCCRBAYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-8-9(2)21-12(11(8)13(18)19)16-14(20)15-10-4-6-17(3)7-5-10/h10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid?
4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63113965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).