3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide

C26H30N4O5S — CID 72992298

IUPAC3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(C(=O)N3CCN(C)CC3)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C26H30N4O5S/c1-18(17-33-3)34-22-14-20(24(31)28-26-27-8-13-36-26)15-23(16-22)35-21-6-4-19(5-7-21)25(32)30-11-9-29(2)10-12-30/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,27,28,31)
InChIKeyMRFIMZYJAPRXBD-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.99
Rot. Bonds9

About 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide

3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 72992298) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID72992298
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(C(=O)N3CCN(C)CC3)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C26H30N4O5S/c1-18(17-33-3)34-22-14-20(24(31)28-26-27-8-13-36-26)15-23(16-22)35-21-6-4-19(5-7-21)25(32)30-11-9-29(2)10-12-30/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,27,28,31)
InChIKeyMRFIMZYJAPRXBD-UHFFFAOYSA-N
XLogP3.99
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide (CID 72992298) is 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide is COCC(C)Oc1cc(Oc2ccc(C(=O)N3CCN(C)CC3)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is MRFIMZYJAPRXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-18(17-33-3)34-22-14-20(24(31)28-26-27-8-13-36-26)15-23(16-22)35-21-6-4-19(5-7-21)25(32)30-11-9-29(2)10-12-30/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,27,28,31).
What are the key properties of 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide?
3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 510.62 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 72992298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).