2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

C23H21N5O4S2 — CID 66717306

IUPAC2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-c3cscn3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C23H21N5O4S2/c29-22(30)13-25-20-5-3-4-18(28-20)23(34(31,32)21-6-1-2-11-24-21)26-12-16-7-9-17(10-8-16)19-14-33-15-27-19/h1-11,14-15,23,26H,12-13H2,(H,25,28)(H,29,30)
InChIKeyANQRDYASAOXBIM-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.36
Rot. Bonds10

About 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 66717306) has the molecular formula C23H21N5O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID66717306
Molecular FormulaC23H21N5O4S2
Molecular Weight495.59 g/mol
Exact Mass495.10
IUPAC Name2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1cccc(C(NCc2ccc(-c3cscn3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C23H21N5O4S2/c29-22(30)13-25-20-5-3-4-18(28-20)23(34(31,32)21-6-1-2-11-24-21)26-12-16-7-9-17(10-8-16)19-14-33-15-27-19/h1-11,14-15,23,26H,12-13H2,(H,25,28)(H,29,30)
InChIKeyANQRDYASAOXBIM-UHFFFAOYSA-N
XLogP3.36
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 66717306) is 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1cccc(C(NCc2ccc(-c3cscn3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is ANQRDYASAOXBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S2/c29-22(30)13-25-20-5-3-4-18(28-20)23(34(31,32)21-6-1-2-11-24-21)26-12-16-7-9-17(10-8-16)19-14-33-15-27-19/h1-11,14-15,23,26H,12-13H2,(H,25,28)(H,29,30).
What are the key properties of 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 495.59 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[pyridin-2-ylsulfonyl-[[4-(1,3-thiazol-4-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 66717306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).