4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride

C22H26Cl2FN5O2S — CID 86634753

IUPAC4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
SMILESCc1csc(Nc2cc(Oc3cc(C(=O)NCCN4CCCC4)ccc3F)ccn2)n1.Cl.Cl
InChIInChI=1S/C22H24FN5O2S.2ClH/c1-15-14-31-22(26-15)27-20-13-17(6-7-24-20)30-19-12-16(4-5-18(19)23)21(29)25-8-11-28-9-2-3-10-28;;/h4-7,12-14H,2-3,8-11H2,1H3,(H,25,29)(H,24,26,27);2*1H
InChIKeyLJHYGQPHOCEXIU-UHFFFAOYSA-N
MW514.45 g/mol
LogP5.19
Rot. Bonds8

About 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride

4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride (PubChem CID 86634753) has the molecular formula C22H26Cl2FN5O2S and a molecular weight of 514.45 g/mol. Its IUPAC name is 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
PubChem CID86634753
Molecular FormulaC22H26Cl2FN5O2S
Molecular Weight514.45 g/mol
Exact Mass513.12
IUPAC Name4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
SMILESCc1csc(Nc2cc(Oc3cc(C(=O)NCCN4CCCC4)ccc3F)ccn2)n1.Cl.Cl
InChIInChI=1S/C22H24FN5O2S.2ClH/c1-15-14-31-22(26-15)27-20-13-17(6-7-24-20)30-19-12-16(4-5-18(19)23)21(29)25-8-11-28-9-2-3-10-28;;/h4-7,12-14H,2-3,8-11H2,1H3,(H,25,29)(H,24,26,27);2*1H
InChIKeyLJHYGQPHOCEXIU-UHFFFAOYSA-N
XLogP5.19
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride
CID 87228998
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(2-piperidin-1-ylethyl)benzamide
CID 55723522
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
3-[(2,4-dichlorophenyl)carbamoylamino]-4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11533966
4-ethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237098
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808
4-(3,4-difluorophenoxy)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119446997
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
CID 53078149
2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylmethoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 87374565
4-methyl-N-[4-(3-phenylmethoxyphenoxy)-2-pyridinyl]-1,3-thiazol-2-amine
CID 24826501
4-[[4-[(2,6-dimethyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N-[2-(dimethylsulfamoylamino)ethyl]benzamide
CID 68946406

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The IUPAC name of 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride (CID 86634753) is 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride.
What is the SMILES notation for 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The canonical SMILES for 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride is Cc1csc(Nc2cc(Oc3cc(C(=O)NCCN4CCCC4)ccc3F)ccn2)n1.Cl.Cl.
What is the InChIKey of 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
The InChIKey is LJHYGQPHOCEXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S.2ClH/c1-15-14-31-22(26-15)27-20-13-17(6-7-24-20)30-19-12-16(4-5-18(19)23)21(29)25-8-11-28-9-2-3-10-28;;/h4-7,12-14H,2-3,8-11H2,1H3,(H,25,29)(H,24,26,27);2*1H.
What are the key properties of 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride?
4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride has a molecular weight of 514.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride is sourced from PubChem (CID 86634753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).