2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

C14H21N3O5S2 — CID 128967517

IUPAC2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCc1nc(C)c(C(=O)N(CC(=O)O)C2CCN(S(C)(=O)=O)CC2)s1
InChIInChI=1S/C14H21N3O5S2/c1-9-13(23-10(2)15-9)14(20)17(8-12(18)19)11-4-6-16(7-5-11)24(3,21)22/h11H,4-8H2,1-3H3,(H,18,19)
InChIKeyWQLPEVPNKOGHOT-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.71
Rot. Bonds5

About 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (PubChem CID 128967517) has the molecular formula C14H21N3O5S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
PubChem CID128967517
Molecular FormulaC14H21N3O5S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC Name2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCc1nc(C)c(C(=O)N(CC(=O)O)C2CCN(S(C)(=O)=O)CC2)s1
InChIInChI=1S/C14H21N3O5S2/c1-9-13(23-10(2)15-9)14(20)17(8-12(18)19)11-4-6-16(7-5-11)24(3,21)22/h11H,4-8H2,1-3H3,(H,18,19)
InChIKeyWQLPEVPNKOGHOT-UHFFFAOYSA-N
XLogP0.71
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 154753828
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 122146416
2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128968675
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121122676
2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128968650
N-cyclopentyl-N-cyclopropyl-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 52575786
1-[2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235656
2-[cyclopropyl-(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]acetic acid
CID 54945892
2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
CID 114239212
2-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxyanilino)acetic acid
CID 60831299
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
N-ethyl-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
CID 130667065

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (CID 128967517) is 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is Cc1nc(C)c(C(=O)N(CC(=O)O)C2CCN(S(C)(=O)=O)CC2)s1.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The InChIKey is WQLPEVPNKOGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S2/c1-9-13(23-10(2)15-9)14(20)17(8-12(18)19)11-4-6-16(7-5-11)24(3,21)22/h11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is sourced from PubChem (CID 128967517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).