5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid

C19H21N5O2S — CID 58706823

IUPAC5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid
SMILESCc1ccnc(Nc2cccc(-c3cnc(NCCCCC(=O)O)s3)n2)c1
InChIInChI=1S/C19H21N5O2S/c1-13-8-10-20-17(11-13)24-16-6-4-5-14(23-16)15-12-22-19(27-15)21-9-3-2-7-18(25)26/h4-6,8,10-12H,2-3,7,9H2,1H3,(H,21,22)(H,25,26)(H,20,23,24)
InChIKeyNNLWCLCUNUUUTF-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.32
Rot. Bonds9

About 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid

5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid (PubChem CID 58706823) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid
PubChem CID58706823
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid
SMILESCc1ccnc(Nc2cccc(-c3cnc(NCCCCC(=O)O)s3)n2)c1
InChIInChI=1S/C19H21N5O2S/c1-13-8-10-20-17(11-13)24-16-6-4-5-14(23-16)15-12-22-19(27-15)21-9-3-2-7-18(25)26/h4-6,8,10-12H,2-3,7,9H2,1H3,(H,21,22)(H,25,26)(H,20,23,24)
InChIKeyNNLWCLCUNUUUTF-UHFFFAOYSA-N
XLogP4.32
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid?
The IUPAC name of 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid (CID 58706823) is 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid.
What is the SMILES notation for 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid?
The canonical SMILES for 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid is Cc1ccnc(Nc2cccc(-c3cnc(NCCCCC(=O)O)s3)n2)c1.
What is the InChIKey of 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid?
The InChIKey is NNLWCLCUNUUUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-8-10-20-17(11-13)24-16-6-4-5-14(23-16)15-12-22-19(27-15)21-9-3-2-7-18(25)26/h4-6,8,10-12H,2-3,7,9H2,1H3,(H,21,22)(H,25,26)(H,20,23,24).
What are the key properties of 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid?
5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid has a molecular weight of 383.48 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 58706823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).