2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride

C23H29Cl2N5O2S2 — CID 87228998

IUPAC2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride
SMILESCc1csc(Nc2ncc(SCC(=O)NCCN3CCCC3)cc2Oc2ccccc2)n1.Cl.Cl
InChIInChI=1S/C23H27N5O2S2.2ClH/c1-17-15-32-23(26-17)27-22-20(30-18-7-3-2-4-8-18)13-19(14-25-22)31-16-21(29)24-9-12-28-10-5-6-11-28;;/h2-4,7-8,13-15H,5-6,9-12,16H2,1H3,(H,24,29)(H,25,26,27);2*1H
InChIKeyATDHMPJFJXIHOI-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.53
Rot. Bonds10

About 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride

2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride (PubChem CID 87228998) has the molecular formula C23H29Cl2N5O2S2 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride
PubChem CID87228998
Molecular FormulaC23H29Cl2N5O2S2
Molecular Weight542.56 g/mol
Exact Mass541.11
IUPAC Name2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride
SMILESCc1csc(Nc2ncc(SCC(=O)NCCN3CCCC3)cc2Oc2ccccc2)n1.Cl.Cl
InChIInChI=1S/C23H27N5O2S2.2ClH/c1-17-15-32-23(26-17)27-22-20(30-18-7-3-2-4-8-18)13-19(14-25-22)31-16-21(29)24-9-12-28-10-5-6-11-28;;/h2-4,7-8,13-15H,5-6,9-12,16H2,1H3,(H,24,29)(H,25,26,27);2*1H
InChIKeyATDHMPJFJXIHOI-UHFFFAOYSA-N
XLogP5.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride?
The IUPAC name of 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride (CID 87228998) is 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride is Cc1csc(Nc2ncc(SCC(=O)NCCN3CCCC3)cc2Oc2ccccc2)n1.Cl.Cl.
What is the InChIKey of 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride?
The InChIKey is ATDHMPJFJXIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2.2ClH/c1-17-15-32-23(26-17)27-22-20(30-18-7-3-2-4-8-18)13-19(14-25-22)31-16-21(29)24-9-12-28-10-5-6-11-28;;/h2-4,7-8,13-15H,5-6,9-12,16H2,1H3,(H,24,29)(H,25,26,27);2*1H.
What are the key properties of 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride?
2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride has a molecular weight of 542.56 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenoxy-3-pyridinyl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide;dihydrochloride is sourced from PubChem (CID 87228998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).