2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

C25H28ClN5O2S2 — CID 67400186

IUPAC2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
SMILESCCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnc3ccccc3c2)nc1.Cl
InChIInChI=1S/C25H27N5O2S2.ClH/c1-4-17-12-27-23(28-13-17)30(15-18-11-19-7-5-6-8-21(19)26-14-18)10-9-20-16-33-24(29-20)34-25(2,3)22(31)32;/h5-8,11-14,16H,4,9-10,15H2,1-3H3,(H,31,32);1H
InChIKeyFTHOAURPFBUCNZ-UHFFFAOYSA-N
MW530.12 g/mol
LogP5.67
Rot. Bonds10

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (PubChem CID 67400186) has the molecular formula C25H28ClN5O2S2 and a molecular weight of 530.12 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
PubChem CID67400186
Molecular FormulaC25H28ClN5O2S2
Molecular Weight530.12 g/mol
Exact Mass529.14
IUPAC Name2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
SMILESCCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnc3ccccc3c2)nc1.Cl
InChIInChI=1S/C25H27N5O2S2.ClH/c1-4-17-12-27-23(28-13-17)30(15-18-11-19-7-5-6-8-21(19)26-14-18)10-9-20-16-33-24(29-20)34-25(2,3)22(31)32;/h5-8,11-14,16H,4,9-10,15H2,1-3H3,(H,31,32);1H
InChIKeyFTHOAURPFBUCNZ-UHFFFAOYSA-N
XLogP5.67
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.12
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (CID 67400186) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnc3ccccc3c2)nc1.Cl.
What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?
The InChIKey is FTHOAURPFBUCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2.ClH/c1-4-17-12-27-23(28-13-17)30(15-18-11-19-7-5-6-8-21(19)26-14-18)10-9-20-16-33-24(29-20)34-25(2,3)22(31)32;/h5-8,11-14,16H,4,9-10,15H2,1-3H3,(H,31,32);1H.
What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?
2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride has a molecular weight of 530.12 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-(quinolin-3-ylmethyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 67400186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).