2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid

C14H21N3O3S — CID 65245687

IUPAC2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid
SMILESCc1cc(CNC(=O)N2CCN(CC(=O)O)CC2)sc1C
InChIInChI=1S/C14H21N3O3S/c1-10-7-12(21-11(10)2)8-15-14(20)17-5-3-16(4-6-17)9-13(18)19/h7H,3-6,8-9H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyCERDCDQIPQUKCH-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.28
Rot. Bonds4

About 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid

2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid (PubChem CID 65245687) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid
PubChem CID65245687
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid
SMILESCc1cc(CNC(=O)N2CCN(CC(=O)O)CC2)sc1C
InChIInChI=1S/C14H21N3O3S/c1-10-7-12(21-11(10)2)8-15-14(20)17-5-3-16(4-6-17)9-13(18)19/h7H,3-6,8-9H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyCERDCDQIPQUKCH-UHFFFAOYSA-N
XLogP1.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]morpholin-2-yl]acetic acid
CID 66434515
2-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521227
(3S)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81123402
2-[4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62822735
1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 65245197
2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570047
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
(2R,4R)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79005050
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290029
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 61196137
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
(2R)-3-[4-[[[4-(carboxymethyl)piperazine-1-carbonyl]amino]methyl]phenyl]-2-(methylamino)propanoic acid
CID 169024966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid (CID 65245687) is 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid is Cc1cc(CNC(=O)N2CCN(CC(=O)O)CC2)sc1C.
What is the InChIKey of 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is CERDCDQIPQUKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10-7-12(21-11(10)2)8-15-14(20)17-5-3-16(4-6-17)9-13(18)19/h7H,3-6,8-9H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 311.41 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 65245687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).