4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

C23H22ClN5O4S — CID 57400114

IUPAC4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C23H22ClN5O4S/c1-29-9-8-16-18(12-29)34-22(27-16)21(31)26-17-10-14(23(32)33)3-2-13(17)4-7-20(30)28-19-6-5-15(24)11-25-19/h2-3,5-6,10-11H,4,7-9,12H2,1H3,(H,26,31)(H,32,33)(H,25,28,30)
InChIKeyPHBNIRYAOTVALF-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.70
Rot. Bonds7

About 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 57400114) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID57400114
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Name4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C23H22ClN5O4S/c1-29-9-8-16-18(12-29)34-22(27-16)21(31)26-17-10-14(23(32)33)3-2-13(17)4-7-20(30)28-19-6-5-15(24)11-25-19/h2-3,5-6,10-11H,4,7-9,12H2,1H3,(H,26,31)(H,32,33)(H,25,28,30)
InChIKeyPHBNIRYAOTVALF-UHFFFAOYSA-N
XLogP3.70
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 57400114) is 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CN1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cn3)sc2C1.
What is the InChIKey of 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is PHBNIRYAOTVALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-29-9-8-16-18(12-29)34-22(27-16)21(31)26-17-10-14(23(32)33)3-2-13(17)4-7-20(30)28-19-6-5-15(24)11-25-19/h2-3,5-6,10-11H,4,7-9,12H2,1H3,(H,26,31)(H,32,33)(H,25,28,30).
What are the key properties of 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 499.98 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-chloro-2-pyridinyl)amino]-3-oxopropyl]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 57400114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).