1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol

C17H23ClN4OS — CID 168583170

IUPAC1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol
SMILESCN1CCN(CC(O)c2ccc(NCc3cnc(Cl)s3)cc2)CC1
InChIInChI=1S/C17H23ClN4OS/c1-21-6-8-22(9-7-21)12-16(23)13-2-4-14(5-3-13)19-10-15-11-20-17(18)24-15/h2-5,11,16,19,23H,6-10,12H2,1H3
InChIKeyNDJFHCJERZJJRP-UHFFFAOYSA-N
MW366.92 g/mol
LogP2.69
Rot. Bonds6

About 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol

1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol (PubChem CID 168583170) has the molecular formula C17H23ClN4OS and a molecular weight of 366.92 g/mol. Its IUPAC name is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol
PubChem CID168583170
Molecular FormulaC17H23ClN4OS
Molecular Weight366.92 g/mol
Exact Mass366.13
IUPAC Name1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol
SMILESCN1CCN(CC(O)c2ccc(NCc3cnc(Cl)s3)cc2)CC1
InChIInChI=1S/C17H23ClN4OS/c1-21-6-8-22(9-7-21)12-16(23)13-2-4-14(5-3-13)19-10-15-11-20-17(18)24-15/h2-5,11,16,19,23H,6-10,12H2,1H3
InChIKeyNDJFHCJERZJJRP-UHFFFAOYSA-N
XLogP2.69
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.92
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol?
The IUPAC name of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol (CID 168583170) is 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol.
What is the SMILES notation for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol?
The canonical SMILES for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol is CN1CCN(CC(O)c2ccc(NCc3cnc(Cl)s3)cc2)CC1.
What is the InChIKey of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol?
The InChIKey is NDJFHCJERZJJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4OS/c1-21-6-8-22(9-7-21)12-16(23)13-2-4-14(5-3-13)19-10-15-11-20-17(18)24-15/h2-5,11,16,19,23H,6-10,12H2,1H3.
What are the key properties of 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol?
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol has a molecular weight of 366.92 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2-(4-methylpiperazin-1-yl)ethanol is sourced from PubChem (CID 168583170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).