2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol

C22H29FN6OS — CID 89322597

IUPAC2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol
SMILESC=C(/C=C(\C=C/N)CF)Nc1cccc(-c2cnc(CN3CCN(CCO)CC3)s2)n1
InChIInChI=1S/C22H29FN6OS/c1-17(13-18(14-23)5-6-24)26-21-4-2-3-19(27-21)20-15-25-22(31-20)16-29-9-7-28(8-10-29)11-12-30/h2-6,13,15,30H,1,7-12,14,16,24H2,(H,26,27)/b6-5-,18-13+
InChIKeyDYORDAHLNGLCCV-UBPBXLAISA-N
MW444.58 g/mol
LogP2.61
Rot. Bonds10

About 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol

2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 89322597) has the molecular formula C22H29FN6OS and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol
PubChem CID89322597
Molecular FormulaC22H29FN6OS
Molecular Weight444.58 g/mol
Exact Mass444.21
IUPAC Name2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol
SMILESC=C(/C=C(\C=C/N)CF)Nc1cccc(-c2cnc(CN3CCN(CCO)CC3)s2)n1
InChIInChI=1S/C22H29FN6OS/c1-17(13-18(14-23)5-6-24)26-21-4-2-3-19(27-21)20-15-25-22(31-20)16-29-9-7-28(8-10-29)11-12-30/h2-6,13,15,30H,1,7-12,14,16,24H2,(H,26,27)/b6-5-,18-13+
InChIKeyDYORDAHLNGLCCV-UBPBXLAISA-N
XLogP2.61
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol (CID 89322597) is 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol is C=C(/C=C(\C=C/N)CF)Nc1cccc(-c2cnc(CN3CCN(CCO)CC3)s2)n1.
What is the InChIKey of 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is DYORDAHLNGLCCV-UBPBXLAISA-N. The full InChI is InChI=1S/C22H29FN6OS/c1-17(13-18(14-23)5-6-24)26-21-4-2-3-19(27-21)20-15-25-22(31-20)16-29-9-7-28(8-10-29)11-12-30/h2-6,13,15,30H,1,7-12,14,16,24H2,(H,26,27)/b6-5-,18-13+.
What are the key properties of 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 444.58 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[6-[[(3E,5Z)-6-amino-4-(fluoromethyl)hexa-1,3,5-trien-2-yl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 89322597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).