2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid

C22H21N5O3S — CID 174177672

IUPAC2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(-c2ccc(-c3cnco3)cc2)c(-c2cncnc2)s1)C(=O)O
InChIInChI=1S/C22H21N5O3S/c1-2-3-16(21(28)29)10-26-22-27-19(20(31-22)17-8-23-12-24-9-17)15-6-4-14(5-7-15)18-11-25-13-30-18/h4-9,11-13,16H,2-3,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyKIAIUEWTZDXVCQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.83
Rot. Bonds9

About 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid

2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid (PubChem CID 174177672) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
PubChem CID174177672
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(-c2ccc(-c3cnco3)cc2)c(-c2cncnc2)s1)C(=O)O
InChIInChI=1S/C22H21N5O3S/c1-2-3-16(21(28)29)10-26-22-27-19(20(31-22)17-8-23-12-24-9-17)15-6-4-14(5-7-15)18-11-25-13-30-18/h4-9,11-13,16H,2-3,10H2,1H3,(H,26,27)(H,28,29)
InChIKeyKIAIUEWTZDXVCQ-UHFFFAOYSA-N
XLogP4.83
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid (CID 174177672) is 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid is CCCC(CNc1nc(-c2ccc(-c3cnco3)cc2)c(-c2cncnc2)s1)C(=O)O.
What is the InChIKey of 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The InChIKey is KIAIUEWTZDXVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-2-3-16(21(28)29)10-26-22-27-19(20(31-22)17-8-23-12-24-9-17)15-6-4-14(5-7-15)18-11-25-13-30-18/h4-9,11-13,16H,2-3,10H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid has a molecular weight of 435.51 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid is sourced from PubChem (CID 174177672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).