2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid

C23H22N6O3S — CID 175604065

IUPAC2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid
SMILESC#Cc1nc(NC(=O)N(C)C(C(=O)O)c2ccc(-c3cccc(N4CCCC4)n3)cn2)cs1
InChIInChI=1S/C23H22N6O3S/c1-3-20-26-18(14-33-20)27-23(32)28(2)21(22(30)31)17-10-9-15(13-24-17)16-7-6-8-19(25-16)29-11-4-5-12-29/h1,6-10,13-14,21H,4-5,11-12H2,2H3,(H,27,32)(H,30,31)
InChIKeyAMVJJUQUOUWVIZ-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.47
Rot. Bonds6

About 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid

2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid (PubChem CID 175604065) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid
PubChem CID175604065
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid
SMILESC#Cc1nc(NC(=O)N(C)C(C(=O)O)c2ccc(-c3cccc(N4CCCC4)n3)cn2)cs1
InChIInChI=1S/C23H22N6O3S/c1-3-20-26-18(14-33-20)27-23(32)28(2)21(22(30)31)17-10-9-15(13-24-17)16-7-6-8-19(25-16)29-11-4-5-12-29/h1,6-10,13-14,21H,4-5,11-12H2,2H3,(H,27,32)(H,30,31)
InChIKeyAMVJJUQUOUWVIZ-UHFFFAOYSA-N
XLogP3.47
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid (CID 175604065) is 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid is C#Cc1nc(NC(=O)N(C)C(C(=O)O)c2ccc(-c3cccc(N4CCCC4)n3)cn2)cs1.
What is the InChIKey of 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid?
The InChIKey is AMVJJUQUOUWVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-3-20-26-18(14-33-20)27-23(32)28(2)21(22(30)31)17-10-9-15(13-24-17)16-7-6-8-19(25-16)29-11-4-5-12-29/h1,6-10,13-14,21H,4-5,11-12H2,2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid?
2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid has a molecular weight of 462.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoyl-methylamino]-2-[5-(6-pyrrolidin-1-yl-2-pyridinyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 175604065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).