1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol

C25H32N6OS — CID 155063715

IUPAC1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1cccc(-c2cc(CN3CCN(CC)CC3)cc(Nc3ncc(C)s3)n2)c1
InChIInChI=1S/C25H32N6OS/c1-4-24(32)27-21-8-6-7-20(15-21)22-13-19(17-31-11-9-30(5-2)10-12-31)14-23(28-22)29-25-26-16-18(3)33-25/h4,6-8,13-16,24,27,32H,1,5,9-12,17H2,2-3H3,(H,26,28,29)
InChIKeyFCZJMFZQGGDGGU-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.31
Rot. Bonds9

About 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol

1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol (PubChem CID 155063715) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol
PubChem CID155063715
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1cccc(-c2cc(CN3CCN(CC)CC3)cc(Nc3ncc(C)s3)n2)c1
InChIInChI=1S/C25H32N6OS/c1-4-24(32)27-21-8-6-7-20(15-21)22-13-19(17-31-11-9-30(5-2)10-12-31)14-23(28-22)29-25-26-16-18(3)33-25/h4,6-8,13-16,24,27,32H,1,5,9-12,17H2,2-3H3,(H,26,28,29)
InChIKeyFCZJMFZQGGDGGU-UHFFFAOYSA-N
XLogP4.31
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol?
The IUPAC name of 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol (CID 155063715) is 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol.
What is the SMILES notation for 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol?
The canonical SMILES for 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol is C=CC(O)Nc1cccc(-c2cc(CN3CCN(CC)CC3)cc(Nc3ncc(C)s3)n2)c1.
What is the InChIKey of 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol?
The InChIKey is FCZJMFZQGGDGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-4-24(32)27-21-8-6-7-20(15-21)22-13-19(17-31-11-9-30(5-2)10-12-31)14-23(28-22)29-25-26-16-18(3)33-25/h4,6-8,13-16,24,27,32H,1,5,9-12,17H2,2-3H3,(H,26,28,29).
What are the key properties of 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol?
1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol has a molecular weight of 464.64 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-ethylpiperazin-1-yl)methyl]-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]anilino]prop-2-en-1-ol is sourced from PubChem (CID 155063715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).