2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole

C18H23N3S — CID 142085789

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole
SMILESC=C(C)c1ccc(-c2csc(CN3CCN(C)CC3)n2)cc1
InChIInChI=1S/C18H23N3S/c1-14(2)15-4-6-16(7-5-15)17-13-22-18(19-17)12-21-10-8-20(3)9-11-21/h4-7,13H,1,8-12H2,2-3H3
InChIKeyYJHDYSMKTJYAQB-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.59
Rot. Bonds4

About 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole

2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole (PubChem CID 142085789) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole
PubChem CID142085789
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole
SMILESC=C(C)c1ccc(-c2csc(CN3CCN(C)CC3)n2)cc1
InChIInChI=1S/C18H23N3S/c1-14(2)15-4-6-16(7-5-15)17-13-22-18(19-17)12-21-10-8-20(3)9-11-21/h4-7,13H,1,8-12H2,2-3H3
InChIKeyYJHDYSMKTJYAQB-UHFFFAOYSA-N
XLogP3.59
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole (CID 142085789) is 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole is C=C(C)c1ccc(-c2csc(CN3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole?
The InChIKey is YJHDYSMKTJYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-14(2)15-4-6-16(7-5-15)17-13-22-18(19-17)12-21-10-8-20(3)9-11-21/h4-7,13H,1,8-12H2,2-3H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole?
2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole has a molecular weight of 313.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole is sourced from PubChem (CID 142085789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).