2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride

C22H27Cl2N5O2S — CID 161412853

IUPAC2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride
SMILESCc1cc(C)nc(Nc2cccc(-c3cnc(N4CCC(CC(=O)O)CC4)s3)n2)c1.Cl.Cl
InChIInChI=1S/C22H25N5O2S.2ClH/c1-14-10-15(2)24-20(11-14)26-19-5-3-4-17(25-19)18-13-23-22(30-18)27-8-6-16(7-9-27)12-21(28)29;;/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,28,29)(H,24,25,26);2*1H
InChIKeyKTSBVFVWIKFQGW-UHFFFAOYSA-N
MW496.46 g/mol
LogP5.50
Rot. Bonds6

About 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride

2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride (PubChem CID 161412853) has the molecular formula C22H27Cl2N5O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride
PubChem CID161412853
Molecular FormulaC22H27Cl2N5O2S
Molecular Weight496.46 g/mol
Exact Mass495.13
IUPAC Name2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride
SMILESCc1cc(C)nc(Nc2cccc(-c3cnc(N4CCC(CC(=O)O)CC4)s3)n2)c1.Cl.Cl
InChIInChI=1S/C22H25N5O2S.2ClH/c1-14-10-15(2)24-20(11-14)26-19-5-3-4-17(25-19)18-13-23-22(30-18)27-8-6-16(7-9-27)12-21(28)29;;/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,28,29)(H,24,25,26);2*1H
InChIKeyKTSBVFVWIKFQGW-UHFFFAOYSA-N
XLogP5.50
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride (CID 161412853) is 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride is Cc1cc(C)nc(Nc2cccc(-c3cnc(N4CCC(CC(=O)O)CC4)s3)n2)c1.Cl.Cl.
What is the InChIKey of 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride?
The InChIKey is KTSBVFVWIKFQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S.2ClH/c1-14-10-15(2)24-20(11-14)26-19-5-3-4-17(25-19)18-13-23-22(30-18)27-8-6-16(7-9-27)12-21(28)29;;/h3-5,10-11,13,16H,6-9,12H2,1-2H3,(H,28,29)(H,24,25,26);2*1H.
What are the key properties of 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride?
2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride has a molecular weight of 496.46 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[6-[(4,6-dimethyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 161412853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).