1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol

C26H29ClFN7OS2 — CID 144814138

IUPAC1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol
SMILESCC(O)c1nc(CCN2CCNCC2)c(-c2csc(Nc3ccc(CNc4ccc(Cl)cc4F)cn3)n2)s1
InChIInChI=1S/C26H29ClFN7OS2/c1-16(36)25-32-21(6-9-35-10-7-29-8-11-35)24(38-25)22-15-37-26(33-22)34-23-5-2-17(14-31-23)13-30-20-4-3-18(27)12-19(20)28/h2-5,12,14-16,29-30,36H,6-11,13H2,1H3,(H,31,33,34)
InChIKeyNTBWZHAARKKBFR-UHFFFAOYSA-N
MW574.15 g/mol
LogP5.31
Rot. Bonds10

About 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol

1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol (PubChem CID 144814138) has the molecular formula C26H29ClFN7OS2 and a molecular weight of 574.15 g/mol. Its IUPAC name is 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol
PubChem CID144814138
Molecular FormulaC26H29ClFN7OS2
Molecular Weight574.15 g/mol
Exact Mass573.15
IUPAC Name1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol
SMILESCC(O)c1nc(CCN2CCNCC2)c(-c2csc(Nc3ccc(CNc4ccc(Cl)cc4F)cn3)n2)s1
InChIInChI=1S/C26H29ClFN7OS2/c1-16(36)25-32-21(6-9-35-10-7-29-8-11-35)24(38-25)22-15-37-26(33-22)34-23-5-2-17(14-31-23)13-30-20-4-3-18(27)12-19(20)28/h2-5,12,14-16,29-30,36H,6-11,13H2,1H3,(H,31,33,34)
InChIKeyNTBWZHAARKKBFR-UHFFFAOYSA-N
XLogP5.31
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.15
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol?
The IUPAC name of 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol (CID 144814138) is 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol.
What is the SMILES notation for 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol?
The canonical SMILES for 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol is CC(O)c1nc(CCN2CCNCC2)c(-c2csc(Nc3ccc(CNc4ccc(Cl)cc4F)cn3)n2)s1.
What is the InChIKey of 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol?
The InChIKey is NTBWZHAARKKBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7OS2/c1-16(36)25-32-21(6-9-35-10-7-29-8-11-35)24(38-25)22-15-37-26(33-22)34-23-5-2-17(14-31-23)13-30-20-4-3-18(27)12-19(20)28/h2-5,12,14-16,29-30,36H,6-11,13H2,1H3,(H,31,33,34).
What are the key properties of 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol?
1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol has a molecular weight of 574.15 g/mol, XLogP of 5.31, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[5-[(4-chloro-2-fluoroanilino)methyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]-4-(2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 144814138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).