1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea

C25H31N5OS — CID 86898935

IUPAC1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCC(NC(=O)NC(CN1CCN(C)CC1)c1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C25H31N5OS/c1-19(24-27-23(18-32-24)21-11-7-4-8-12-21)26-25(31)28-22(20-9-5-3-6-10-20)17-30-15-13-29(2)14-16-30/h3-12,18-19,22H,13-17H2,1-2H3,(H2,26,28,31)
InChIKeyPPLQXPSQJMBLSZ-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.16
Rot. Bonds7

About 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea

1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 86898935) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID86898935
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCC(NC(=O)NC(CN1CCN(C)CC1)c1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C25H31N5OS/c1-19(24-27-23(18-32-24)21-11-7-4-8-12-21)26-25(31)28-22(20-9-5-3-6-10-20)17-30-15-13-29(2)14-16-30/h3-12,18-19,22H,13-17H2,1-2H3,(H2,26,28,31)
InChIKeyPPLQXPSQJMBLSZ-UHFFFAOYSA-N
XLogP4.16
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea (CID 86898935) is 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea is CC(NC(=O)NC(CN1CCN(C)CC1)c1ccccc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is PPLQXPSQJMBLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-19(24-27-23(18-32-24)21-11-7-4-8-12-21)26-25(31)28-22(20-9-5-3-6-10-20)17-30-15-13-29(2)14-16-30/h3-12,18-19,22H,13-17H2,1-2H3,(H2,26,28,31).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea?
1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 449.62 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 86898935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).